Entanglement in quantum theory is a concept that has confused many scientists. This concept implies that the cluster property, which means no relations between sufficiently separated two events, is non-trivial. In the...Entanglement in quantum theory is a concept that has confused many scientists. This concept implies that the cluster property, which means no relations between sufficiently separated two events, is non-trivial. In the works for some quantum spin systems, which have been recently published by the author, extensive and quantitative examinations were made about the violation of cluster property in the correlation function of the spin operator. The previous study of these quantum antiferromagnets showed that this violation is induced by the degenerate states in the systems where the continuous symmetry spontaneously breaks. Since this breaking is found in many materials such as the high temperature superconductors and the superfluidity, it is an important question whether we can observe the violation of the cluster property in them. As a step to answer this question we study a quantum nonlinear sigma model with U(1) symmetry in this paper. It is well known that this model, which has been derived as an effective model of the quantum spin systems, can also be applied to investigations of many materials. Notifying that the existence of the degenerate states is essential for the violation, we made numerical calculations in addition to theoretical arguments to find these states in the nonlinear sigma model. Then, successfully finding the degenerate states in the model, we came to a conclusion that there is a chance to observe the violation of cluster property in many materials to which the nonlinear sigma model applies.展开更多
A novel Dy^（3＋） coordination compound,（H_2pipz）（H_3O）[Dy（pydc）_3]·11H_2O（1,pipz = piperazine and H_2pydc = pyridine-2,6-dicarboxylic acid）,has been hydrothermally synthesized and characterized by X-ray...A novel Dy^（3＋） coordination compound,（H_2pipz）（H_3O）[Dy（pydc）_3]·11H_2O（1,pipz = piperazine and H_2pydc = pyridine-2,6-dicarboxylic acid）,has been hydrothermally synthesized and characterized by X-ray single-crystal diffraction,elemental analysis. It is interesting that the packing structure of compound 1 contains 22-core water clusters. Compound 1 is extended into a threedimensional supramolecular structure via O···H···O hydrogen bonding interactions. Furthermore,the luminescent property of compound 1 was also investigated.展开更多
The structure and magnetic properties of Osn （n=11～22） clusters are systematically studied by using density functional theory （DFT）. For each size, the average binding energy per atom, the second-order difference...The structure and magnetic properties of Osn （n=11～22） clusters are systematically studied by using density functional theory （DFT）. For each size, the average binding energy per atom, the second-order differences of total energies and the highest occupied molecular orbital （HOMO）–the lowest unoccupied molecular orbital （LUMO） gaps are calculated to analyze the stability of the cluster. The structures of Os14 and Os18 clusters are based on a close-packed hexagonal structure, and they have maximum stabilities, so n=14, 18 are the magic numbers. The 5d electrons play a dominant role in the chemical reaction of Osn clusters. The magnetic moments of Osn clusters are quenched around n=12, and when n=18～22 the value approximates to zero, due to the difference of electron transfer.展开更多
Amorphous forms of C will first be compared and contrasted with amorphous Si, the differences in chemical bonding being emphasized in relation to atomic structure. After a brief discussion of ordered layers of graphit...Amorphous forms of C will first be compared and contrasted with amorphous Si, the differences in chemical bonding being emphasized in relation to atomic structure. After a brief discussion of ordered layers of graphite and of BN, some attention will be focused on BN cages and polymers and on C nanotubes. Finally properties of Na metal clusters will be discussed, including fission of such charged clusters展开更多
The clustering behavior of helium atoms in thorium dioxide has been investigated by first-principles calculations. The results show that He atoms tend to form a cluster around an octahedral interstitial site（OIS）. A...The clustering behavior of helium atoms in thorium dioxide has been investigated by first-principles calculations. The results show that He atoms tend to form a cluster around an octahedral interstitial site（OIS）. As the concentration of He atoms in ThO2 increases, the strain induced by the He atoms increases and the octahedral interstitial site is not large enough to accommodate a large cluster, such as a He hexamer. We considered three different Schottky defect（SD） configurations（SD1, SD2, and SD3）. When He atoms are located in the SD sites, the strain induced by the He atoms is released and the incorporation and binding energies decrease. The He trimer is the most stable cluster in SD1. Large He clusters, such as a He hexamer, are also stable in the SDs.展开更多
Two new metal-organic frameworks（MOFs）, namely, [Co_2（L_1）（bix）（μ_3-OH）]·2H_2O（1） and [Co_2（L_2）（bix）（μ_3-OH）]·2.5H_2O（2）（H_3L_1 = 5-oxyacetate isophthalic acid, H_3L_2 = 3,5-bis-oxyacet...Two new metal-organic frameworks（MOFs）, namely, [Co_2（L_1）（bix）（μ_3-OH）]·2H_2O（1） and [Co_2（L_2）（bix）（μ_3-OH）]·2.5H_2O（2）（H_3L_1 = 5-oxyacetate isophthalic acid, H_3L_2 = 3,5-bis-oxyacetate-benzoic acid, bix = 1,4-bis（imidazol-1-ylmethyl）benzene）, have been synthesized under hydrothermal conditions. Their structures were determined by single-crystal X-ray diffraction analysis and further characterized by elemental analysis, IR spectra, and powder X-ray diffraction（PXRD） analysis. Both complexes 1 and 2 demonstrate identical three-dimensional（3D）（3,8）-connected tfz-d nets with（4~3）_2（4~6·6^（18）·8~4） topologies, where the tetranuclear [Co_4（μ_3-OH）_2] clusters act as 8-connected nodes and aromatic multicarboxylic ligands as 3-connected nodes. The results show that the ligands with different geometrical conformations can form products with the same topological structures. Their thermal and magnetic properties were also investigated.展开更多
Nanometer-sized metal clusters were prepared inside single crystalline MgO films by vacuum co-deposition of metals and MgO. The atomic structure was studied by high-resolution electron microscopy (HREM) and nm-area el...Nanometer-sized metal clusters were prepared inside single crystalline MgO films by vacuum co-deposition of metals and MgO. The atomic structure was studied by high-resolution electron microscopy (HREM) and nm-area electron diffraction. The size of the clusters is ranging from 1 nm to 3 nm without those larger than 5 nm, and most of them have definite epitaxial orientations with the MgO matrix films. The character of the composite films is very much useful for the studies of various kinds of physical properties with anisotroPy. The physical properties such as electric transport, magnetic, optical absorption, sintering and catalytic ones were thus measured on the same samples analyzed by HREM by using high sensitivity apparatus with interest of clarifying the retationship between the atomic structure and physical properties展开更多
The geometries, stabilities, and electronic properties of FSin （n=1～12） clusters are systematically investigated by using first-principles calculations based on the hybrid density-functional theory at the B3LYP/6-3...The geometries, stabilities, and electronic properties of FSin （n=1～12） clusters are systematically investigated by using first-principles calculations based on the hybrid density-functional theory at the B3LYP/6-311G level. The geometries are found to undergo a structural change from two-dimensional to three-dimensional structure when the cluster size n equals 3. On the basis of the obtained lowest-energy geometries, the size dependencies of cluster properties, such as averaged binding energy, fragmentation energy, second-order energy difference, HOMO–LUMO （highest occupied molecular orbital–lowest unoccupied molecular orbital） gap and chemical hardness, are discussed. In addition, natural population analysis indicates that the F atom in the most stable FSin cluster is recorded as being negative and the charges always transfer from Si atoms to the F atom in the FSin clusters.展开更多
Entanglement in quantum theory is a peculiar concept to scientists. With this concept we are forced to re-consider the cluster property which means that one event is irrelevant to another event when they are fully far...Entanglement in quantum theory is a peculiar concept to scientists. With this concept we are forced to re-consider the cluster property which means that one event is irrelevant to another event when they are fully far away. In the recent works we showed that the quasi-degenerate states induce the violation of cluster property in antiferromagnets when the continuous symmetry breaks spontaneously. We expect that the violation of cluster property will be observed in other materials too, because the spontaneous symmetry breaking is found in many systems such as the high temperature superconductors and the superfluidity. In order to examine the cluster property for these materials, we studied a quantum nonlinear sigma model with U(1) symmetry in the previous work. There we showed that the model does have quasi-degenerate states. In this paper we study the quantum nonlinear sigma model with SU(2) symmetry. In our approach we first define the quantum system on the lattice and then adopt the representation where the kinetic term is diagonalized. Since we have no definition on the conjugate variable to the angle variable, we use the angular momentum operators instead for the kinetic term. In this representation we introduce the states with the fixed quantum numbers and carry out numerical calculations using quantum Monte Carlo methods and other methods. Through analytical and numerical studies, we conclude that the energy of the quasi-degenerate state is proportional to the squared total angular momentum as well as to the inverse of the lattice size.展开更多
文摘Entanglement in quantum theory is a concept that has confused many scientists. This concept implies that the cluster property, which means no relations between sufficiently separated two events, is non-trivial. In the works for some quantum spin systems, which have been recently published by the author, extensive and quantitative examinations were made about the violation of cluster property in the correlation function of the spin operator. The previous study of these quantum antiferromagnets showed that this violation is induced by the degenerate states in the systems where the continuous symmetry spontaneously breaks. Since this breaking is found in many materials such as the high temperature superconductors and the superfluidity, it is an important question whether we can observe the violation of the cluster property in them. As a step to answer this question we study a quantum nonlinear sigma model with U(1) symmetry in this paper. It is well known that this model, which has been derived as an effective model of the quantum spin systems, can also be applied to investigations of many materials. Notifying that the existence of the degenerate states is essential for the violation, we made numerical calculations in addition to theoretical arguments to find these states in the nonlinear sigma model. Then, successfully finding the degenerate states in the model, we came to a conclusion that there is a chance to observe the violation of cluster property in many materials to which the nonlinear sigma model applies.
基金financially supported by the Foundation of Fujian Educational Committee(JA14348)
文摘A novel Dy^（3＋） coordination compound,（H_2pipz）（H_3O）[Dy（pydc）_3]·11H_2O（1,pipz = piperazine and H_2pydc = pyridine-2,6-dicarboxylic acid）,has been hydrothermally synthesized and characterized by X-ray single-crystal diffraction,elemental analysis. It is interesting that the packing structure of compound 1 contains 22-core water clusters. Compound 1 is extended into a threedimensional supramolecular structure via O···H···O hydrogen bonding interactions. Furthermore,the luminescent property of compound 1 was also investigated.
基金Project supported by the National Natural Science Foundation of China(Grant No.51072072)
文摘The structure and magnetic properties of Osn （n=11～22） clusters are systematically studied by using density functional theory （DFT）. For each size, the average binding energy per atom, the second-order differences of total energies and the highest occupied molecular orbital （HOMO）–the lowest unoccupied molecular orbital （LUMO） gaps are calculated to analyze the stability of the cluster. The structures of Os14 and Os18 clusters are based on a close-packed hexagonal structure, and they have maximum stabilities, so n=14, 18 are the magic numbers. The 5d electrons play a dominant role in the chemical reaction of Osn clusters. The magnetic moments of Osn clusters are quenched around n=12, and when n=18～22 the value approximates to zero, due to the difference of electron transfer.
文摘Amorphous forms of C will first be compared and contrasted with amorphous Si, the differences in chemical bonding being emphasized in relation to atomic structure. After a brief discussion of ordered layers of graphite and of BN, some attention will be focused on BN cages and polymers and on C nanotubes. Finally properties of Na metal clusters will be discussed, including fission of such charged clusters
基金Project supported by the Program of International S&T Cooperation,China(Grant No.2014DFG60230)the National Natural Science Foundation of China(Grant Nos.11605273,21571185,U1404111,11504089,21501189,and 21676291)+1 种基金the Shanghai Municipal Science and Technology Commission,China(Grant No.16ZR1443100)the Strategic Priority Research Program of the Chinese Academy of Sciences(Grant No.XDA02040104)
文摘The clustering behavior of helium atoms in thorium dioxide has been investigated by first-principles calculations. The results show that He atoms tend to form a cluster around an octahedral interstitial site（OIS）. As the concentration of He atoms in ThO2 increases, the strain induced by the He atoms increases and the octahedral interstitial site is not large enough to accommodate a large cluster, such as a He hexamer. We considered three different Schottky defect（SD） configurations（SD1, SD2, and SD3）. When He atoms are located in the SD sites, the strain induced by the He atoms is released and the incorporation and binding energies decrease. The He trimer is the most stable cluster in SD1. Large He clusters, such as a He hexamer, are also stable in the SDs.
基金supported by the application basis research key project of Yunnan Province science and technology department(201401CB00299)the major project of Qujing Normal University(2012ZD002)
文摘Two new metal-organic frameworks（MOFs）, namely, [Co_2（L_1）（bix）（μ_3-OH）]·2H_2O（1） and [Co_2（L_2）（bix）（μ_3-OH）]·2.5H_2O（2）（H_3L_1 = 5-oxyacetate isophthalic acid, H_3L_2 = 3,5-bis-oxyacetate-benzoic acid, bix = 1,4-bis（imidazol-1-ylmethyl）benzene）, have been synthesized under hydrothermal conditions. Their structures were determined by single-crystal X-ray diffraction analysis and further characterized by elemental analysis, IR spectra, and powder X-ray diffraction（PXRD） analysis. Both complexes 1 and 2 demonstrate identical three-dimensional（3D）（3,8）-connected tfz-d nets with（4~3）_2（4~6·6^（18）·8~4） topologies, where the tetranuclear [Co_4（μ_3-OH）_2] clusters act as 8-connected nodes and aromatic multicarboxylic ligands as 3-connected nodes. The results show that the ligands with different geometrical conformations can form products with the same topological structures. Their thermal and magnetic properties were also investigated.
文摘Nanometer-sized metal clusters were prepared inside single crystalline MgO films by vacuum co-deposition of metals and MgO. The atomic structure was studied by high-resolution electron microscopy (HREM) and nm-area electron diffraction. The size of the clusters is ranging from 1 nm to 3 nm without those larger than 5 nm, and most of them have definite epitaxial orientations with the MgO matrix films. The character of the composite films is very much useful for the studies of various kinds of physical properties with anisotroPy. The physical properties such as electric transport, magnetic, optical absorption, sintering and catalytic ones were thus measured on the same samples analyzed by HREM by using high sensitivity apparatus with interest of clarifying the retationship between the atomic structure and physical properties
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11304167 and 51374132)the Postdoctoral Science Foundation of China(Grant No.20110491317)+1 种基金the Young Core Instructor Foundation of Henan Province,China(Grant No.2012GGJS-152)the Natural Science Foundation of Henan Province,China(Grant Nos.132300410209 and 132300410290)
文摘The geometries, stabilities, and electronic properties of FSin （n=1～12） clusters are systematically investigated by using first-principles calculations based on the hybrid density-functional theory at the B3LYP/6-311G level. The geometries are found to undergo a structural change from two-dimensional to three-dimensional structure when the cluster size n equals 3. On the basis of the obtained lowest-energy geometries, the size dependencies of cluster properties, such as averaged binding energy, fragmentation energy, second-order energy difference, HOMO–LUMO （highest occupied molecular orbital–lowest unoccupied molecular orbital） gap and chemical hardness, are discussed. In addition, natural population analysis indicates that the F atom in the most stable FSin cluster is recorded as being negative and the charges always transfer from Si atoms to the F atom in the FSin clusters.
文摘Entanglement in quantum theory is a peculiar concept to scientists. With this concept we are forced to re-consider the cluster property which means that one event is irrelevant to another event when they are fully far away. In the recent works we showed that the quasi-degenerate states induce the violation of cluster property in antiferromagnets when the continuous symmetry breaks spontaneously. We expect that the violation of cluster property will be observed in other materials too, because the spontaneous symmetry breaking is found in many systems such as the high temperature superconductors and the superfluidity. In order to examine the cluster property for these materials, we studied a quantum nonlinear sigma model with U(1) symmetry in the previous work. There we showed that the model does have quasi-degenerate states. In this paper we study the quantum nonlinear sigma model with SU(2) symmetry. In our approach we first define the quantum system on the lattice and then adopt the representation where the kinetic term is diagonalized. Since we have no definition on the conjugate variable to the angle variable, we use the angular momentum operators instead for the kinetic term. In this representation we introduce the states with the fixed quantum numbers and carry out numerical calculations using quantum Monte Carlo methods and other methods. Through analytical and numerical studies, we conclude that the energy of the quasi-degenerate state is proportional to the squared total angular momentum as well as to the inverse of the lattice size.
