In distributed fusion,when one or more sensors are disturbed by faults,a common problem is that their local estimations are inconsistent with those of other fault-free sensors.Most of the existing fault-tolerant distr...In distributed fusion,when one or more sensors are disturbed by faults,a common problem is that their local estimations are inconsistent with those of other fault-free sensors.Most of the existing fault-tolerant distributed fusion algorithms,such as the Covariance Union(CU)and Faulttolerant Generalized Convex Combination(FGCC),are only used for the point estimation case where local estimates and their associated error covariances are provided.A treatment with focus on the fault-tolerant distributed fusions of arbitrary local Probability Density Functions(PDFs)is lacking.For this problem,we first propose Kullback–Leibler Divergence(KLD)and reversed KLD induced functional Fuzzy c-Means(FCM)clustering algorithms to soft cluster all local PDFs,respectively.On this basis,two fault-tolerant distributed fusion algorithms of arbitrary local PDFs are then developed.They select the representing PDF of the cluster with the largest sum of memberships as the fused PDF.Numerical examples verify the better fault tolerance of the developed two distributed fusion algorithms.展开更多
Platinum-based(Pt)catalysts are notoriously susceptible to deactivation in industrial chemical processes due to carbon monoxide(CO)poisoning.Overcoming this poisoning deactivation of Pt-based catalysts while enhancing...Platinum-based(Pt)catalysts are notoriously susceptible to deactivation in industrial chemical processes due to carbon monoxide(CO)poisoning.Overcoming this poisoning deactivation of Pt-based catalysts while enhancing their catalytic activity,selectivity,and durability remains a major challenge.Herein,we propose a strategy to enhance the CO tolerance of Pt clusters(Pt_n)by introducing neighboring functionalized vip single atoms(such as Fe,Co,Ni,Cu,Sb,and Bi).Among them,antimony(Sb)single atoms(SAs)exhibit significant performance enhancement,achieving 99%CO selectivity and 33.6%CO_(2)conversion at 450℃,Experimental results and density functional theory(DFT)calculations indicate the optimization arises from the electronic interaction between neighboring functionalized Sb SAs and Pt clusters,leading to optimal 5d electron redistribution in Pt clusters compared to other functionalized vip single atoms.The redistribution of 5d electrons weaken both theσdonation andπbackdonation interactions,resulting in a weakened bond strength with CO and enhancing catalyst activity and selectivity.In situ environmental transmission electron microscopy(ETEM)further demonstrates the exception thermal stability of the catalyst,even under H_(2)at 700℃.Notably,the functionalized Sb SAs also improve CO tolerance in various heterogenous catalysts,including Co/CeO_(2),Ni/CeO_(2),Pt/Al_(2)O_(3),and Pt/CeO_(2)-C.This finding provides an effective approach to overcome the primary challenge of CO poisoning in Pt-based catalysts,making their broader applications in various industrial catalysts.展开更多
We employed random distributions and gradient descent methods for the Generator Coordinate Method(GCM)to identify effective basis wave functions,taking halo nuclei ^(6)He and ^(6)Li as examples.By comparing the ground...We employed random distributions and gradient descent methods for the Generator Coordinate Method(GCM)to identify effective basis wave functions,taking halo nuclei ^(6)He and ^(6)Li as examples.By comparing the ground state(0^(+))energy of ^(6)He and the excited state(0^(+))energy of 6 Li calculated with various random distributions and manually selected generation coordinates,we found that the heavy tail characteristic of the logistic distribution better describes the features of the halo nuclei.Subsequently,the Adam algorithm from machine learning was applied to optimize the basis wave functions,indicating that a limited number of basis wave functions can approximate the converged values.These results offer some empirical insights for selecting basis wave functions and contribute to the broader application of machine learning methods in predicting effective basis wave functions.展开更多
We study the geometries, stabilities, electronic and magnetic properties of （MgO）n （n=2-10） clusters doped with a single Mn atom using the density functional theory with the gener- alized gradient approximation. T...We study the geometries, stabilities, electronic and magnetic properties of （MgO）n （n=2-10） clusters doped with a single Mn atom using the density functional theory with the gener- alized gradient approximation. The optimized geometries show that the impurity Mn atom prefers to replace the Mg atom which has low coordination number in all the lowest-energy MnMgn-1On （n=2-10） structures. The stability analysis clearly represents that the average binding energies of the doped clusters are larger than those of the corresponding pure （MgO）n clusters. Maximum peaks of the second order energy differences are observed for MnMg~_1On clusters at n=6, 9, implying that these clusters exhibit higher stability than their neighboring clusters. In addition, all the Mn-doped Mg clusters exhibit high total magnetic moments with the exception of MnMgO2 which has 3.00μB. Their magnetic behavior is attributed to the impurity Mn atom, the charge transfer modes, and the size of MnMgn- 1On clusters.展开更多
The clustering evaluation can be used to scientifically classify the objects to be evaluated according to the information aggregation of various evaluation rules. In grey weighted clustering evaluation, the index clus...The clustering evaluation can be used to scientifically classify the objects to be evaluated according to the information aggregation of various evaluation rules. In grey weighted clustering evaluation, the index clustering rule relies on the construction of the whitenization weight function, while the existing construction method of the linear function lacks the construction mechanism analysis and validity explanation. A normative construction principle is put forward by analyzing the construction mechanism of the function. Through proving the normative principle of the function,the basic modal function(BMF) is proposed and characterized by different function forms. Then, a new type of the whitenization weight function and its grey clustering evaluation model algorithm are given by studying the mechanism and nature of the construction of different forms of the function. Finally, the comparative study for self-innovation capability of defense science and technology industry(DSTI) is taken as an example. The results show that the different construction ways of the function have an effect on the clustering result. The proposed construction mechanism can better explain the index clustering rules and evaluation effectiveness,which will perfect the theoretical system of grey clustering evaluation and be applied to practice effectively.展开更多
The growth pattern and electronic properties of TiGen^- （n=7-12） clusters were investigated using anion photoelectron spectroscopy and density functional theory calculations. For both anionic and neutral TiGen clust...The growth pattern and electronic properties of TiGen^- （n=7-12） clusters were investigated using anion photoelectron spectroscopy and density functional theory calculations. For both anionic and neutral TiGen clusters, a half-encapsulated boat-shaped structure appears at n=8, and the boat-shaped structure is gradually covered by the additional Ge atoms to form Gen cage at n=9-11. TiGe12^- cluster has a distorted hexagonal prism cage structure. According to the natural population analysis, the electron transfers from the Gen framework to the Ti atom for TiGen^-/0 clusters at n=8-12, implying that the electron transfer pattern is related to the structural evolution.展开更多
The geometries of MgnNi2（n = 1 6） clusters are studied by using the hybrid density functional theory （B3LYP） with LANL2DZ basis sets. For the ground-state structures of MgnNi2 clusters, the stabilities and the ele...The geometries of MgnNi2（n = 1 6） clusters are studied by using the hybrid density functional theory （B3LYP） with LANL2DZ basis sets. For the ground-state structures of MgnNi2 clusters, the stabilities and the electronic properties are investigated. The results show that the groundstate structures and symmetries of Mg clusters change greatly due to the Ni atoms. The average binding energies have a growing tendency while the energy gaps have a declining tendency. In addition, the ionization energies exhibit an odd-even oscillation feature. We also conclude that n = 3, 5 are the magic numbers of the MgnNi2 clusters. The Mg3Ni2 and Mg5Ni2 clusters are more stable than neighbouring clusters, and the MgaNi2 cluster exhibits a higher chemical activity.展开更多
Anion ion photoelectron spectroscopy and density functional theory （DFT） are used to investigate the electronic and structural properties of ScSin （n = 2 - 6） clusters and their neutrals. We find that the structur...Anion ion photoelectron spectroscopy and density functional theory （DFT） are used to investigate the electronic and structural properties of ScSin （n = 2 - 6） clusters and their neutrals. We find that the structures of ScSin^- are similar to those of Sin＋1^-. The most stable isomers of ScSin^- cluster anions and their neutrals are similar for n=-2, 3 and 5 but different for n=4 and 6, indicating that the charge effect on geometry is size dependent for small scandiumsilicon clusters. The low electron binding energy （EBE） tails observed in the spectra of ScSi4,6^- can be explained by the existence of less stable isomers. A comparison between ScSin and VSin clusters shows the effects of metal size and electron configuration on cluster geometries.展开更多
The electronic and physical properties of PtmPdn （m＋n≤5） metal clusters and their interactions with dioxygen have been studied by using hybrid density functional B3LYP method. The total energies, atomization energ...The electronic and physical properties of PtmPdn （m＋n≤5） metal clusters and their interactions with dioxygen have been studied by using hybrid density functional B3LYP method. The total energies, atomization energies, vibration frequencies, and charge distributions were reported. The Pt-Pt bridge site modified by Pd atoms was found to be the most active site for the dissociation of dioxygen, which was mainly due to the change of electronic structures of the Pt atoms in bimetallic Pt-Pd clusters.展开更多
Drill wear not only affects the surface smoothness of the hole, but also influences the life of the drill. Drill wear state recognition is important in the manufacturing process, which consists of two steps： first, d...Drill wear not only affects the surface smoothness of the hole, but also influences the life of the drill. Drill wear state recognition is important in the manufacturing process, which consists of two steps： first, decomposing cutting torque components from the original signals by wavelet packet decomposition （WPD）; second, extracting wavelet coefficients of different wear states （i.e., slight, normal, or severe wear） with signal features adapting to Welch spectrum. Finally, monitoring and recognition of the feature vectors of cutting torque signal are performed by using the K-means cluster and radial basis function neural network （RBFNN）. The experiments on different tool wears of the multivariable features reveal that the results of monitoring and recognition are significant and effective.展开更多
Structural and electronic properties of bimetallic clusters AlnCom with n=1～7 and m=1～2 have been investigated using the B3LYP-DFT method.Structural optimization and frequency analysis were performed at the CEP-121G...Structural and electronic properties of bimetallic clusters AlnCom with n=1～7 and m=1～2 have been investigated using the B3LYP-DFT method.Structural optimization and frequency analysis were performed at the CEP-121G level.The charge-induced structural changes in these anions were discussed.In addition,the corresponding total energies,binding energies,adiabatic electron affinities and vertical electron affinity were also presented and discussed.Our predicted vertical ionization potentials are in reasonable agreement with the experimental ionization potentials.Among different AlnCom and AlnCom-anions （n=1～7,m=1～2）,Al4Co,Al6Co,Al4Co-,Al6Co-and Al4Co2-are predicted to be species with high stabilities.展开更多
We investigate the Luminosity Function （LF） of the cluster of galaxies Abell 566. The photometric data of 15 intermediate-bands are obtained from the Beijing-Arizona- Taiwan-Connecticut （BATC） photometric sky surv...We investigate the Luminosity Function （LF） of the cluster of galaxies Abell 566. The photometric data of 15 intermediate-bands are obtained from the Beijing-Arizona- Taiwan-Connecticut （BATC） photometric sky survey. For each of the 15 wavebands, the LF of cluster galaxies is well modelled by the Schechter function, with characteristic luminosities from -18.0 to -21.9 magnitude, from the α- to the p-band. Morphological dependence of the LF is investigated by separating the cluster members into ＇red＇ and ＇blue＇ subsamples. It is clear that late type galaxies have a steeper shape of LF than the early type galaxies. We also divided the sample galaxies by their local environment. It was found that galaxies in the sparser region have steeper shape of LF than galaxies in the denser region. Combining the results of morphological and environmental dependence of LFs, we show that Abell 566 is a well relaxed cluster with positive evidence of galaxy interaction and merger, and excess number of bright early type galaxies located in its denser region.展开更多
Rational design and synthesis of low-cost trifunctional electrocatalysts with improved stability and superior electrocatalytic activity for oxygen reduction reaction(ORR),oxygen evolution reaction(OER),and hydrogen ev...Rational design and synthesis of low-cost trifunctional electrocatalysts with improved stability and superior electrocatalytic activity for oxygen reduction reaction(ORR),oxygen evolution reaction(OER),and hydrogen evolution reaction(HER) are highly desirable but remain as the bottlenecks at the current state of technology.In this paper,the cobalt-iron(Co-Fe) composite supported on nitrogen-doped carbon nanotubes(CoFe composite/NCNTs) is synthesized.The intrinsic OER and HER catalytic activities of this CoFe composite/NCNTs composite are significantly improved with palladium(Pd) nanocluster decoration [Pd-coated(CoFe composite/NCNTs)].The as-prepared Pd-coated(CoFe composite/NCNTs) catalyst exhibits excellent trifunctional electrocatalytic activity and stability due to the interfacial coupling between Pd and(CoFe composite/NCNTs).This catalyst is successfully employed in the water electrolysis cell as both OER and HER electrode catalysts,flexible rechargeable Zn-air battery as the bifunctional ORR and OER electrode catalyst.The cell voltage of this catalyst-coated electrodes requires only 1.60 V to achieve 10 mA cm^(-2) current density for water electrolysis cell,which is comparable to and even better than that of Pt/C and Ir/C based cell.The primary Zn-air battery using this catalyst shows a constant high open-circuit voltage(OCV) of 1.47 V and a maximum power density of 261 mW cm^(-2) in the flooded mode configuration.Most importantly,a flexible Zn-air battery with this catalyst runs very smoothly without a change in voltage gap during flat,bending,and twisting positions.展开更多
National parks are useful entities for looking at coordinated efforts to improve the Tibetan Plateau’s function as an ecological safety barrier and the region’s green development.Research on the characteristics of t...National parks are useful entities for looking at coordinated efforts to improve the Tibetan Plateau’s function as an ecological safety barrier and the region’s green development.Research on the characteristics of the function structures of the Tibetan Plateau’s national parks is vital to promoting their systematic and coordinated development.This paper combines the pressure-state-response model,the rank-size rule and a coupling and coordination model to identify and evaluate the functions of national parks on the Tibetan Plateau and to analyze the categories,hierarchy and structures behind those functions.The results indicate the following:(1)The Tibetan Plateau National Park Cluster needs to maintain internal and external relations.Internally it needs to rationally allocate resources between ecological protection,recreation and community development,and externally it needs to promote its role as an ecological security barrier and promote regional green development by rationally ranking and organizing the individual national parks,so as to handle their co-evolution of functions at multiple scales.(2)Ecological protection,recreation and community development are the most prominent functions of the Tibetan Plateau National Park Cluster,but there is scope to develop their scientific research and education functions.The Zipf index shows that their multi-functional level conforms with the rank-size rule,indicating balanced development.Individual national parks need to strengthen their optimal functions according to their characteristic localization.(3)The degree of coupling between the functions of the Tibetan Plateau National Park Cluster is 0.7809,and the degree of coordination is 0.6227,which indicates a very strong coupling and moderate coordination.The coupling strength and degree of coordination between the multiple functions vary greatly among the individual national parks,which reflects their different function structures.There are four function structure types:fully coordinated,optimally developed,moderately developed and moderately underdeveloped.This study contributes to research on evaluating the functions of national park clusters and analyzing their structures,and it serves as a reference on optimizing and sustainably developing the Tibetan Plateau National Park Cluster.展开更多
Boron is an element that has ability to build strong and highly directional bonds with boron itself. As a result, boron atoms form diverse structural motifs, ultimately can yield distinct nano structures, such as plan...Boron is an element that has ability to build strong and highly directional bonds with boron itself. As a result, boron atoms form diverse structural motifs, ultimately can yield distinct nano structures, such as planar, quasi-planar, convex, cage, open-cage, tubular, spherical, ring, dome-like, shell, capsule, and so on, i.e., it can take almost any shape. Therefore, a deep understanding of the physical and chemical properties becomes important in boron cluster chemistry. Electronic and geometric structures, total and binding energies, harmonic frequencies, point symmetries, charge distributions, dipole moments, chemical bondings and the highest occupied molecular orbital-lowest unoccupied molecular orbital energy gaps of neutral Bn （n=13-20） clusters have been investigated by density functional theory （DFT）, B3LYP with 6-311＋＋G（d,p） basis set. Furthermore, the first and the second energy differences are used to obtain the most stable sizes. We have observed that almost all physical properties are size dependent, and double-ring tubular form of B20 has the highest binding energy per atom. The icosahedral structure with an inside atom is found as impossible as a stable structure for the size thirteen. This structure transforms to an open-cage form. The structural transition from two-dimensional to three-dimensional is found at the size of 20 and consistent with the literature. The calculated charges by the Mulliken analysis show that there is a symmetry pattern with respect to the x-z and y-z planes for the charge distributions. The unusual planar stability of the boron clusters may be explained by the delocalized π and σ bonding characteristic together with the existence of the multicentered bonding. The results have been compared to available studies in the literature.展开更多
Modularity is the key to improving the cost-variety trade-off in product development. To achieve the functional independency and structural independency of modules, a method of clustering components to identify module...Modularity is the key to improving the cost-variety trade-off in product development. To achieve the functional independency and structural independency of modules, a method of clustering components to identify modules based on functional and structural analysis was presented. Two stages were included in the method. In the first stage the products’ function was analyzed to determine the primary level of modules. Then the objective function for modules identifying was formulated to achieve functional independency of modules. Finally the genetic algorithm was used to solve the combinatorial optimization problem in modules identifying to form the primary modules of products. In the second stage the cohesion degree of modules and the coupling degree between modules were analyzed. Based on this structural analysis the modular scheme was refined according to the thinking of structural independency. A case study on the gear reducer was conducted to illustrate the validity of the presented method.展开更多
Structural and electronic properties of Pb_(n)Ag_(n)(n=2–12)clusters were investigated by density functional theory with generalized gradient approximation at BLYP level in DMol3 program package.The optimized bimetal...Structural and electronic properties of Pb_(n)Ag_(n)(n=2–12)clusters were investigated by density functional theory with generalized gradient approximation at BLYP level in DMol3 program package.The optimized bimetallic Pb_(n)Ag_(n)(n=2–12)clusters were viewed as the initial structures,then,those were calculated by ab initio molecular dynamics(AIMD)to search possible global minimum energy structures of Pb_(n)Ag_(n)clusters,finally,the ground state structures of Pb_(n)Ag_(n)(n=2–12)clusters were achieved.According to the structural evolution of lowest energy structures,Ag atoms prefer gather in the central sites while Pb atoms prefer external positions in Pb_(n)Ag_(n)(n=2–12)clusters,which is in excellent agreement with experimental results from literature and the application in metallurgy.The average binding energies,HOMO-LUMO gaps,vertical ionization potentials,vertical electron affinities,chemical hardnessη,HOMO orbits,LUMO orbits and density of states of Pb_(n)Ag_(n)(n=2–12)clusters were calculated.The results indicate that the values of HOMO-LUMO gaps,vertical ionization potentials,vertical electron affinities and chemical hardnessηshow obvious odd-even oscillations when n≤5,Pb_(n)Ag_(n)(n=2–12)clusters become less chemically stable and show insulator-to-metal transition with the variation of cluster size n,Pb_(n)Ag_(n)(n≥9)cluster are good candidates to study the properties of PbAg alloys.Those can be well explained by the density of states(DOS)distributions of Pb atoms and Ag atoms between–0.5 Ha and 0.25 Ha in Pb_(n)Ag_(n)(n=2–12)clusters.展开更多
BACKGROUND： Multiple linear regression, general linear test and calculation of correlation values are commonly used in studies of brain function using functional magnetic resonance imaging （fMRI）. However, there ar...BACKGROUND： Multiple linear regression, general linear test and calculation of correlation values are commonly used in studies of brain function using functional magnetic resonance imaging （fMRI）. However, there are some limitations in their applications. In non-signal data statistics, cluster analysis functions as a very mature method, but it is not reliable in signal data statistics. OBJECTIVE： To investigate the spatial distribution of complex function in brain areas during motor tasks by cluster analysis, and to compare this with multiple linear regression. DESIGN, TIME AND SETTING： Block design, performed at the MR laboratory of Guangzhou University of Chinese Medicine. PARTICIPANTS： Fifteen right-handed, healthy university students （10 males and 5 females, aged 19-21 years）. METHODS： fMRI was performed while the subjects performed a finger movement task with the right hand. The screen showed a gray hand, with red spots presented in a random order on one of the index, middle, ring and little fingers. The subjects were required to remember the sequence of the red spots on the display. After a delay of 14 seconds, the subjects tapped their fingers according to the order of the red spots, as soon as the red spots turned green. After an interval of 14 seconds, another sequence appeared. Every sequence lasted for 28 seconds, including preparation and execution phases. A total of nine sequences per subject were performed. The data were analyzed using deconvolution and cluster methods, and program ＂cluster＂ was used to statistically analyze the coordinate positions of deconvolution and cluster data. MAIN OUTCOME MEASURES： Brain activation maps by deconvolution and brain function maps by clustering of the maximum peak values; blood oxygenation level dependent curves by deconvolution; coordinates of peak values and activation volumes by the two methods. RESULTS： The deconvolution method could not integrate the brain activation maps during different tasks into one activation picture, which made it difficult to identify exactly the spatial distribution of various activities in certain brain areas. Cluster analysis, using maximum peak values, clearly showed brain areas of monofunction and multifunction, even complex function, and presented a clear spatial distribution of multiple functional movements. Using the command ＂clust＂ with the same parameters, the volumes of main brain activation areas were consistent, indicating the maximum peak values are completely reliable in contrast to the deconvolution method. CONCLUSION： Cluster analysis is conducive to the analysis of multifunctional complex areas. Clustering using maximum peak values is a reliable method. Brain areas, such as primary motor cortex, supplementary motor area, and posterior parietal cortex, are not monofunctional areas, but multifunctional, complex ones. The activation maps derived by deconvolution statistics are distributed in many maps, which are not convenient to determine the functional distribution of complex brain areas.展开更多
The possible stable geometrical configurations and the relative stabilities of the lowest-lying isomers of copperdoped gold clusters, AunCu （n = 1-7）, are investigated using the density functional theory. Several lo...The possible stable geometrical configurations and the relative stabilities of the lowest-lying isomers of copperdoped gold clusters, AunCu （n = 1-7）, are investigated using the density functional theory. Several low-lying isomers are determined. The results indicate that the ground-state AunCu clusters have planar structures for n = 1-7. The stability trend of the AunCu clusters （n = 1-7）, shows that odd-numbered AunCu clusters are more stable than the neighbouring even-numbered ones, thereby indicating the AusCu clusters are magic cluster with high chemical stability.展开更多
基金supported in part by the Open Fund of Intelligent Control Laboratory,China(No.ICL-2023–0202)in part by National Key R&D Program of China(Nos.2021YFC2202600,2021YFC2202603)。
文摘In distributed fusion,when one or more sensors are disturbed by faults,a common problem is that their local estimations are inconsistent with those of other fault-free sensors.Most of the existing fault-tolerant distributed fusion algorithms,such as the Covariance Union(CU)and Faulttolerant Generalized Convex Combination(FGCC),are only used for the point estimation case where local estimates and their associated error covariances are provided.A treatment with focus on the fault-tolerant distributed fusions of arbitrary local Probability Density Functions(PDFs)is lacking.For this problem,we first propose Kullback–Leibler Divergence(KLD)and reversed KLD induced functional Fuzzy c-Means(FCM)clustering algorithms to soft cluster all local PDFs,respectively.On this basis,two fault-tolerant distributed fusion algorithms of arbitrary local PDFs are then developed.They select the representing PDF of the cluster with the largest sum of memberships as the fused PDF.Numerical examples verify the better fault tolerance of the developed two distributed fusion algorithms.
基金financially supported by the Shanghai RisingStar Program(No.23QA1403700)the National Natural Science Foundation of China(NSFC,Grant No.U2230102)+1 种基金the sponsored by National Key Research and Development Program of China(No.2021YFB3502200)the Shanghai Technical Service Center of Science and Engineering Computing,Shanghai University.
文摘Platinum-based(Pt)catalysts are notoriously susceptible to deactivation in industrial chemical processes due to carbon monoxide(CO)poisoning.Overcoming this poisoning deactivation of Pt-based catalysts while enhancing their catalytic activity,selectivity,and durability remains a major challenge.Herein,we propose a strategy to enhance the CO tolerance of Pt clusters(Pt_n)by introducing neighboring functionalized vip single atoms(such as Fe,Co,Ni,Cu,Sb,and Bi).Among them,antimony(Sb)single atoms(SAs)exhibit significant performance enhancement,achieving 99%CO selectivity and 33.6%CO_(2)conversion at 450℃,Experimental results and density functional theory(DFT)calculations indicate the optimization arises from the electronic interaction between neighboring functionalized Sb SAs and Pt clusters,leading to optimal 5d electron redistribution in Pt clusters compared to other functionalized vip single atoms.The redistribution of 5d electrons weaken both theσdonation andπbackdonation interactions,resulting in a weakened bond strength with CO and enhancing catalyst activity and selectivity.In situ environmental transmission electron microscopy(ETEM)further demonstrates the exception thermal stability of the catalyst,even under H_(2)at 700℃.Notably,the functionalized Sb SAs also improve CO tolerance in various heterogenous catalysts,including Co/CeO_(2),Ni/CeO_(2),Pt/Al_(2)O_(3),and Pt/CeO_(2)-C.This finding provides an effective approach to overcome the primary challenge of CO poisoning in Pt-based catalysts,making their broader applications in various industrial catalysts.
基金supported by the National Key R&D Program of China(No.2023YFA1606701)the National Natural Science Foundation of China(Nos.12175042,11890710,11890714,12047514,12147101,and 12347106)+1 种基金Guangdong Major Project of Basic and Applied Basic Research(No.2020B0301030008)China National Key R&D Program(No.2022YFA1602402).
文摘We employed random distributions and gradient descent methods for the Generator Coordinate Method(GCM)to identify effective basis wave functions,taking halo nuclei ^(6)He and ^(6)Li as examples.By comparing the ground state(0^(+))energy of ^(6)He and the excited state(0^(+))energy of 6 Li calculated with various random distributions and manually selected generation coordinates,we found that the heavy tail characteristic of the logistic distribution better describes the features of the halo nuclei.Subsequently,the Adam algorithm from machine learning was applied to optimize the basis wave functions,indicating that a limited number of basis wave functions can approximate the converged values.These results offer some empirical insights for selecting basis wave functions and contribute to the broader application of machine learning methods in predicting effective basis wave functions.
文摘We study the geometries, stabilities, electronic and magnetic properties of （MgO）n （n=2-10） clusters doped with a single Mn atom using the density functional theory with the gener- alized gradient approximation. The optimized geometries show that the impurity Mn atom prefers to replace the Mg atom which has low coordination number in all the lowest-energy MnMgn-1On （n=2-10） structures. The stability analysis clearly represents that the average binding energies of the doped clusters are larger than those of the corresponding pure （MgO）n clusters. Maximum peaks of the second order energy differences are observed for MnMg~_1On clusters at n=6, 9, implying that these clusters exhibit higher stability than their neighboring clusters. In addition, all the Mn-doped Mg clusters exhibit high total magnetic moments with the exception of MnMgO2 which has 3.00μB. Their magnetic behavior is attributed to the impurity Mn atom, the charge transfer modes, and the size of MnMgn- 1On clusters.
基金supported by the National Natural Science Foundation of China(71671090)the Aeronautical Science Foundation of China(2016ZG52068)+1 种基金the Liberal Arts and Social Sciences Foundation of the Ministry of Education(MOE)in China(15YJCZH189)the Qinglan Project for Excellent Youth or Middle-aged Academic Leaders in Jiangsu Province
文摘The clustering evaluation can be used to scientifically classify the objects to be evaluated according to the information aggregation of various evaluation rules. In grey weighted clustering evaluation, the index clustering rule relies on the construction of the whitenization weight function, while the existing construction method of the linear function lacks the construction mechanism analysis and validity explanation. A normative construction principle is put forward by analyzing the construction mechanism of the function. Through proving the normative principle of the function,the basic modal function(BMF) is proposed and characterized by different function forms. Then, a new type of the whitenization weight function and its grey clustering evaluation model algorithm are given by studying the mechanism and nature of the construction of different forms of the function. Finally, the comparative study for self-innovation capability of defense science and technology industry(DSTI) is taken as an example. The results show that the different construction ways of the function have an effect on the clustering result. The proposed construction mechanism can better explain the index clustering rules and evaluation effectiveness,which will perfect the theoretical system of grey clustering evaluation and be applied to practice effectively.
基金Wei-jun Zheng acknowledges the Knowledge Innovation Program of the Chinese Academy of Sciences （No.KJCX2-EW-H01） and Hong-guang Xu acknowl- edges the National Natural Science Foundation of China （No.21103202） for financial support. The theoretical calculations were conducted on the ScGrid and Deep- Comp 7000 of the Supercomputing Center, Computer Network Information Center of the Chinese Academy of Sciences.
文摘The growth pattern and electronic properties of TiGen^- （n=7-12） clusters were investigated using anion photoelectron spectroscopy and density functional theory calculations. For both anionic and neutral TiGen clusters, a half-encapsulated boat-shaped structure appears at n=8, and the boat-shaped structure is gradually covered by the additional Ge atoms to form Gen cage at n=9-11. TiGe12^- cluster has a distorted hexagonal prism cage structure. According to the natural population analysis, the electron transfers from the Gen framework to the Ti atom for TiGen^-/0 clusters at n=8-12, implying that the electron transfer pattern is related to the structural evolution.
基金Project supported by the National Natural Science Foundation of China (Grant No. 10676022)
文摘The geometries of MgnNi2（n = 1 6） clusters are studied by using the hybrid density functional theory （B3LYP） with LANL2DZ basis sets. For the ground-state structures of MgnNi2 clusters, the stabilities and the electronic properties are investigated. The results show that the groundstate structures and symmetries of Mg clusters change greatly due to the Ni atoms. The average binding energies have a growing tendency while the energy gaps have a declining tendency. In addition, the ionization energies exhibit an odd-even oscillation feature. We also conclude that n = 3, 5 are the magic numbers of the MgnNi2 clusters. The Mg3Ni2 and Mg5Ni2 clusters are more stable than neighbouring clusters, and the MgaNi2 cluster exhibits a higher chemical activity.
基金supported by the Knowledge Innovation Program of the Chinese Academy of Sciences (Grant No. KJCX2-EW-01)the National Natural Science Foundation of China (Grant Nos. 20853001 and 10874007)
文摘Anion ion photoelectron spectroscopy and density functional theory （DFT） are used to investigate the electronic and structural properties of ScSin （n = 2 - 6） clusters and their neutrals. We find that the structures of ScSin^- are similar to those of Sin＋1^-. The most stable isomers of ScSin^- cluster anions and their neutrals are similar for n=-2, 3 and 5 but different for n=4 and 6, indicating that the charge effect on geometry is size dependent for small scandiumsilicon clusters. The low electron binding energy （EBE） tails observed in the spectra of ScSi4,6^- can be explained by the existence of less stable isomers. A comparison between ScSin and VSin clusters shows the effects of metal size and electron configuration on cluster geometries.
基金This work was partly supported by Innovation Foundation of the Chinese Academy of Sciences (K2003D2), National Natural Science Foundation of China (No. 20173060), Hi-tech Research and Development Program of China (2003AA517040) and Knowledge Innovation Program of the Chinese Academy of Sciences (KGCX2-SW-310)
文摘The electronic and physical properties of PtmPdn （m＋n≤5） metal clusters and their interactions with dioxygen have been studied by using hybrid density functional B3LYP method. The total energies, atomization energies, vibration frequencies, and charge distributions were reported. The Pt-Pt bridge site modified by Pd atoms was found to be the most active site for the dissociation of dioxygen, which was mainly due to the change of electronic structures of the Pt atoms in bimetallic Pt-Pd clusters.
文摘Drill wear not only affects the surface smoothness of the hole, but also influences the life of the drill. Drill wear state recognition is important in the manufacturing process, which consists of two steps： first, decomposing cutting torque components from the original signals by wavelet packet decomposition （WPD）; second, extracting wavelet coefficients of different wear states （i.e., slight, normal, or severe wear） with signal features adapting to Welch spectrum. Finally, monitoring and recognition of the feature vectors of cutting torque signal are performed by using the K-means cluster and radial basis function neural network （RBFNN）. The experiments on different tool wears of the multivariable features reveal that the results of monitoring and recognition are significant and effective.
基金supported by the National Natural Science Foundation of China (20603021)Youth Foundation of Shanxi Province (2007021009)
文摘Structural and electronic properties of bimetallic clusters AlnCom with n=1～7 and m=1～2 have been investigated using the B3LYP-DFT method.Structural optimization and frequency analysis were performed at the CEP-121G level.The charge-induced structural changes in these anions were discussed.In addition,the corresponding total energies,binding energies,adiabatic electron affinities and vertical electron affinity were also presented and discussed.Our predicted vertical ionization potentials are in reasonable agreement with the experimental ionization potentials.Among different AlnCom and AlnCom-anions （n=1～7,m=1～2）,Al4Co,Al6Co,Al4Co-,Al6Co-and Al4Co2-are predicted to be species with high stabilities.
基金Supported by the National Natural Science Foundation of China.
文摘We investigate the Luminosity Function （LF） of the cluster of galaxies Abell 566. The photometric data of 15 intermediate-bands are obtained from the Beijing-Arizona- Taiwan-Connecticut （BATC） photometric sky survey. For each of the 15 wavebands, the LF of cluster galaxies is well modelled by the Schechter function, with characteristic luminosities from -18.0 to -21.9 magnitude, from the α- to the p-band. Morphological dependence of the LF is investigated by separating the cluster members into ＇red＇ and ＇blue＇ subsamples. It is clear that late type galaxies have a steeper shape of LF than the early type galaxies. We also divided the sample galaxies by their local environment. It was found that galaxies in the sparser region have steeper shape of LF than galaxies in the denser region. Combining the results of morphological and environmental dependence of LFs, we show that Abell 566 is a well relaxed cluster with positive evidence of galaxy interaction and merger, and excess number of bright early type galaxies located in its denser region.
基金the support of the National Nature Science Foundation of China (21908124)Zhaoqing Xijiang Talent Program。
文摘Rational design and synthesis of low-cost trifunctional electrocatalysts with improved stability and superior electrocatalytic activity for oxygen reduction reaction(ORR),oxygen evolution reaction(OER),and hydrogen evolution reaction(HER) are highly desirable but remain as the bottlenecks at the current state of technology.In this paper,the cobalt-iron(Co-Fe) composite supported on nitrogen-doped carbon nanotubes(CoFe composite/NCNTs) is synthesized.The intrinsic OER and HER catalytic activities of this CoFe composite/NCNTs composite are significantly improved with palladium(Pd) nanocluster decoration [Pd-coated(CoFe composite/NCNTs)].The as-prepared Pd-coated(CoFe composite/NCNTs) catalyst exhibits excellent trifunctional electrocatalytic activity and stability due to the interfacial coupling between Pd and(CoFe composite/NCNTs).This catalyst is successfully employed in the water electrolysis cell as both OER and HER electrode catalysts,flexible rechargeable Zn-air battery as the bifunctional ORR and OER electrode catalyst.The cell voltage of this catalyst-coated electrodes requires only 1.60 V to achieve 10 mA cm^(-2) current density for water electrolysis cell,which is comparable to and even better than that of Pt/C and Ir/C based cell.The primary Zn-air battery using this catalyst shows a constant high open-circuit voltage(OCV) of 1.47 V and a maximum power density of 261 mW cm^(-2) in the flooded mode configuration.Most importantly,a flexible Zn-air battery with this catalyst runs very smoothly without a change in voltage gap during flat,bending,and twisting positions.
基金The Second Tibetan Plateau Scientific Expedition and Research Program,No.2019QZKK0401Strategic Priority Research Program of the Chinese Academy of Sciences,No.XDA20020302。
文摘National parks are useful entities for looking at coordinated efforts to improve the Tibetan Plateau’s function as an ecological safety barrier and the region’s green development.Research on the characteristics of the function structures of the Tibetan Plateau’s national parks is vital to promoting their systematic and coordinated development.This paper combines the pressure-state-response model,the rank-size rule and a coupling and coordination model to identify and evaluate the functions of national parks on the Tibetan Plateau and to analyze the categories,hierarchy and structures behind those functions.The results indicate the following:(1)The Tibetan Plateau National Park Cluster needs to maintain internal and external relations.Internally it needs to rationally allocate resources between ecological protection,recreation and community development,and externally it needs to promote its role as an ecological security barrier and promote regional green development by rationally ranking and organizing the individual national parks,so as to handle their co-evolution of functions at multiple scales.(2)Ecological protection,recreation and community development are the most prominent functions of the Tibetan Plateau National Park Cluster,but there is scope to develop their scientific research and education functions.The Zipf index shows that their multi-functional level conforms with the rank-size rule,indicating balanced development.Individual national parks need to strengthen their optimal functions according to their characteristic localization.(3)The degree of coupling between the functions of the Tibetan Plateau National Park Cluster is 0.7809,and the degree of coordination is 0.6227,which indicates a very strong coupling and moderate coordination.The coupling strength and degree of coordination between the multiple functions vary greatly among the individual national parks,which reflects their different function structures.There are four function structure types:fully coordinated,optimally developed,moderately developed and moderately underdeveloped.This study contributes to research on evaluating the functions of national park clusters and analyzing their structures,and it serves as a reference on optimizing and sustainably developing the Tibetan Plateau National Park Cluster.
文摘Boron is an element that has ability to build strong and highly directional bonds with boron itself. As a result, boron atoms form diverse structural motifs, ultimately can yield distinct nano structures, such as planar, quasi-planar, convex, cage, open-cage, tubular, spherical, ring, dome-like, shell, capsule, and so on, i.e., it can take almost any shape. Therefore, a deep understanding of the physical and chemical properties becomes important in boron cluster chemistry. Electronic and geometric structures, total and binding energies, harmonic frequencies, point symmetries, charge distributions, dipole moments, chemical bondings and the highest occupied molecular orbital-lowest unoccupied molecular orbital energy gaps of neutral Bn （n=13-20） clusters have been investigated by density functional theory （DFT）, B3LYP with 6-311＋＋G（d,p） basis set. Furthermore, the first and the second energy differences are used to obtain the most stable sizes. We have observed that almost all physical properties are size dependent, and double-ring tubular form of B20 has the highest binding energy per atom. The icosahedral structure with an inside atom is found as impossible as a stable structure for the size thirteen. This structure transforms to an open-cage form. The structural transition from two-dimensional to three-dimensional is found at the size of 20 and consistent with the literature. The calculated charges by the Mulliken analysis show that there is a symmetry pattern with respect to the x-z and y-z planes for the charge distributions. The unusual planar stability of the boron clusters may be explained by the delocalized π and σ bonding characteristic together with the existence of the multicentered bonding. The results have been compared to available studies in the literature.
基金National Basic Research Programme of China (973 Program) (No. 2003CB317005)Key Project of Chinese Ministry of Educa-tion (No. 105065)
文摘Modularity is the key to improving the cost-variety trade-off in product development. To achieve the functional independency and structural independency of modules, a method of clustering components to identify modules based on functional and structural analysis was presented. Two stages were included in the method. In the first stage the products’ function was analyzed to determine the primary level of modules. Then the objective function for modules identifying was formulated to achieve functional independency of modules. Finally the genetic algorithm was used to solve the combinatorial optimization problem in modules identifying to form the primary modules of products. In the second stage the cohesion degree of modules and the coupling degree between modules were analyzed. Based on this structural analysis the modular scheme was refined according to the thinking of structural independency. A case study on the gear reducer was conducted to illustrate the validity of the presented method.
基金Project(51664032)supported by the Regional Foundation of the National Natural Science Foundation of ChinaProject(51474116)supported by the General Program of the National Natural Science Foundation of China+5 种基金Project(U1502271)supported by the Joint Foundation of the NSFC-Yunnan Province,ChinaProject(2014HA003)supported by the Cultivating Plan Program for the Leader in Science and Technology of Yunnan Province,ChinaProject(2014RA4018)supported by the Program for Nonferrous Metals Vacuum Metallurgy Innovation Team of Ministry of Science and Technology,ChinaProject(2016YFC0400404)supported by the National Key Research and Development Program of ChinaProject(51504115)supported by the Youth Program of National Natural Science Foundation of ChinaProject(IRT_17R48)supported by the Program for Innovative Research Team in University of Ministry of Education of China
文摘Structural and electronic properties of Pb_(n)Ag_(n)(n=2–12)clusters were investigated by density functional theory with generalized gradient approximation at BLYP level in DMol3 program package.The optimized bimetallic Pb_(n)Ag_(n)(n=2–12)clusters were viewed as the initial structures,then,those were calculated by ab initio molecular dynamics(AIMD)to search possible global minimum energy structures of Pb_(n)Ag_(n)clusters,finally,the ground state structures of Pb_(n)Ag_(n)(n=2–12)clusters were achieved.According to the structural evolution of lowest energy structures,Ag atoms prefer gather in the central sites while Pb atoms prefer external positions in Pb_(n)Ag_(n)(n=2–12)clusters,which is in excellent agreement with experimental results from literature and the application in metallurgy.The average binding energies,HOMO-LUMO gaps,vertical ionization potentials,vertical electron affinities,chemical hardnessη,HOMO orbits,LUMO orbits and density of states of Pb_(n)Ag_(n)(n=2–12)clusters were calculated.The results indicate that the values of HOMO-LUMO gaps,vertical ionization potentials,vertical electron affinities and chemical hardnessηshow obvious odd-even oscillations when n≤5,Pb_(n)Ag_(n)(n=2–12)clusters become less chemically stable and show insulator-to-metal transition with the variation of cluster size n,Pb_(n)Ag_(n)(n≥9)cluster are good candidates to study the properties of PbAg alloys.Those can be well explained by the density of states(DOS)distributions of Pb atoms and Ag atoms between–0.5 Ha and 0.25 Ha in Pb_(n)Ag_(n)(n=2–12)clusters.
基金the Key Program of Guangzhou Educational Bureau in the Eleventh Five-Year Plan, No. 06TJZ014
文摘BACKGROUND： Multiple linear regression, general linear test and calculation of correlation values are commonly used in studies of brain function using functional magnetic resonance imaging （fMRI）. However, there are some limitations in their applications. In non-signal data statistics, cluster analysis functions as a very mature method, but it is not reliable in signal data statistics. OBJECTIVE： To investigate the spatial distribution of complex function in brain areas during motor tasks by cluster analysis, and to compare this with multiple linear regression. DESIGN, TIME AND SETTING： Block design, performed at the MR laboratory of Guangzhou University of Chinese Medicine. PARTICIPANTS： Fifteen right-handed, healthy university students （10 males and 5 females, aged 19-21 years）. METHODS： fMRI was performed while the subjects performed a finger movement task with the right hand. The screen showed a gray hand, with red spots presented in a random order on one of the index, middle, ring and little fingers. The subjects were required to remember the sequence of the red spots on the display. After a delay of 14 seconds, the subjects tapped their fingers according to the order of the red spots, as soon as the red spots turned green. After an interval of 14 seconds, another sequence appeared. Every sequence lasted for 28 seconds, including preparation and execution phases. A total of nine sequences per subject were performed. The data were analyzed using deconvolution and cluster methods, and program ＂cluster＂ was used to statistically analyze the coordinate positions of deconvolution and cluster data. MAIN OUTCOME MEASURES： Brain activation maps by deconvolution and brain function maps by clustering of the maximum peak values; blood oxygenation level dependent curves by deconvolution; coordinates of peak values and activation volumes by the two methods. RESULTS： The deconvolution method could not integrate the brain activation maps during different tasks into one activation picture, which made it difficult to identify exactly the spatial distribution of various activities in certain brain areas. Cluster analysis, using maximum peak values, clearly showed brain areas of monofunction and multifunction, even complex function, and presented a clear spatial distribution of multiple functional movements. Using the command ＂clust＂ with the same parameters, the volumes of main brain activation areas were consistent, indicating the maximum peak values are completely reliable in contrast to the deconvolution method. CONCLUSION： Cluster analysis is conducive to the analysis of multifunctional complex areas. Clustering using maximum peak values is a reliable method. Brain areas, such as primary motor cortex, supplementary motor area, and posterior parietal cortex, are not monofunctional areas, but multifunctional, complex ones. The activation maps derived by deconvolution statistics are distributed in many maps, which are not convenient to determine the functional distribution of complex brain areas.
基金Project supported by the Foundation from the Education Commission of Sichuan Province,China (Grant No. 2006B042)
文摘The possible stable geometrical configurations and the relative stabilities of the lowest-lying isomers of copperdoped gold clusters, AunCu （n = 1-7）, are investigated using the density functional theory. Several low-lying isomers are determined. The results indicate that the ground-state AunCu clusters have planar structures for n = 1-7. The stability trend of the AunCu clusters （n = 1-7）, shows that odd-numbered AunCu clusters are more stable than the neighbouring even-numbered ones, thereby indicating the AusCu clusters are magic cluster with high chemical stability.
