On the basis of energy and shape method for the determination of the valence bond （ VB ） structures of crystal, the valence bond structure of titanium is redetermined at room temperature and calculated in the whole ...On the basis of energy and shape method for the determination of the valence bond （ VB ） structures of crystal, the valence bond structure of titanium is redetermined at room temperature and calculated in the whole temperature range of 0-1943K. The outer shell electronic distribution of Ti is ec^29907. （sc^0.4980 ＋ dc^2.4927） ef^1.0098 in crystal. The temperature dependences of the VB structures of hcp and bcc phases are the same. The VB structures of hcp and bcc phases monotonically increase or decrease with the increase in temperature, but show discontinuous changes at the phase-transformation temperature 1155K.展开更多
The valence bond structure of substitutional BCC based Ta-W alloys is studied using characteristic crystal （CC） theory. This theory is based on cluster statistics of random alloys. By studying the correlativity betw...The valence bond structure of substitutional BCC based Ta-W alloys is studied using characteristic crystal （CC） theory. This theory is based on cluster statistics of random alloys. By studying the correlativity between energy and volume of the CC in Ta- W alloys, the valence bond structure of CC is determined by the energy and shape method. Then, following additive law of CC, the valence bond structure of Ta-W alloys is calculated. It is found that the outer shell valence electronic distribution of Ta-W Mloys shows a continuous change in the whole composition range. The covalent electrons ec （dc, sc, and pc） increase, whereas near free electrons ef decrease with increasing W concentration. The bond length and single-bond radius decrease, whereas bond energy and bond valence increase with increasing W concentration. The mechanism of solid solution strengthening of Ta-W alloys is analyzed based on their valence bond structure.展开更多
A modern valence bond approach, namely bonded tableau unitary group approach, is applied to ozone, sulphur dioxide and nitrite systems, respectively. It is shown that the biradical structure is in the primary position...A modern valence bond approach, namely bonded tableau unitary group approach, is applied to ozone, sulphur dioxide and nitrite systems, respectively. It is shown that the biradical structure is in the primary position in descrbing the molecular structure of ozone. Thus three instead of two resonance structures are needed to describe the ground state of ozone. The case of sulphur dioxide is similar to that of ozone. It is found that, however, for the nitrite anion four resonance structures are needed.展开更多
In order to uncover the real origin of red luminescence from Sr_3Al_2O_6：Eu and the physical mechanisms that were involved in the dynamical process of luminescence, variant amount of Eu and Dy activated Sr_3Al_2O_6 p...In order to uncover the real origin of red luminescence from Sr_3Al_2O_6：Eu and the physical mechanisms that were involved in the dynamical process of luminescence, variant amount of Eu and Dy activated Sr_3Al_2O_6 phosphors were synthesized with the solid-state reaction and the combustion-assisted solid-state reaction, respectively, using the fine graphite powder or the mixed H^2＋N_2gases as a reducing agent. The phase was examined with XRD analysis and the photoluminescence properties were characterized by a fluorescence spectrometer. Although the phosphors possessed the same Sr_3Al_2O_6 phase, different emission colors（red or green） were obtained, relying on synthesis conditions. The simultaneous existence of Eu^2＋ and Eu^3＋ was not only observed in the emission and excitation spectra, but also identified with the near edge X-ray absorption fine structure spectroscopy（NEXAFS）.The mixed valence（higher than ＋2 and less than ＋3） of Eu may be related with the six different sites of Sr, whose effective valence ranged from ＋1.5058 to ＋2.2698, in the crystal lattice of Sr_3Al_2O_6 that could accommodate Eu. Moreover, the reduction of Eu^3＋ to forming Eu^2＋ depended on the amount of Eu^3＋ or Dy^3＋ doped, due to the different energy barrier in each site of Sr that Eu had to overcome. The residual Eu^3＋, similar to the doped Dy^3＋, played an important role in supplying the hole for Eu^2＋ to form a bound trap（Eu^2＋）＊ after excitation. During electron returning to the 4f^7 ground state of Eu^2＋, the red luminescence was radiated. Therefore, the synergetic effects of Eu^2＋ and Eu^3＋（Dy^3＋） produce red luminescence.展开更多
基金supported by the National Natural Science Foundation of China(No.50271085).
文摘On the basis of energy and shape method for the determination of the valence bond （ VB ） structures of crystal, the valence bond structure of titanium is redetermined at room temperature and calculated in the whole temperature range of 0-1943K. The outer shell electronic distribution of Ti is ec^29907. （sc^0.4980 ＋ dc^2.4927） ef^1.0098 in crystal. The temperature dependences of the VB structures of hcp and bcc phases are the same. The VB structures of hcp and bcc phases monotonically increase or decrease with the increase in temperature, but show discontinuous changes at the phase-transformation temperature 1155K.
基金supported by Xiangtan University Doctor Research Foundation(GrantNo.08QDZ32)
文摘The valence bond structure of substitutional BCC based Ta-W alloys is studied using characteristic crystal （CC） theory. This theory is based on cluster statistics of random alloys. By studying the correlativity between energy and volume of the CC in Ta- W alloys, the valence bond structure of CC is determined by the energy and shape method. Then, following additive law of CC, the valence bond structure of Ta-W alloys is calculated. It is found that the outer shell valence electronic distribution of Ta-W Mloys shows a continuous change in the whole composition range. The covalent electrons ec （dc, sc, and pc） increase, whereas near free electrons ef decrease with increasing W concentration. The bond length and single-bond radius decrease, whereas bond energy and bond valence increase with increasing W concentration. The mechanism of solid solution strengthening of Ta-W alloys is analyzed based on their valence bond structure.
基金State Major Key Project for Basic Researches also supported by the National Natural Science Foundation of China
文摘A modern valence bond approach, namely bonded tableau unitary group approach, is applied to ozone, sulphur dioxide and nitrite systems, respectively. It is shown that the biradical structure is in the primary position in descrbing the molecular structure of ozone. Thus three instead of two resonance structures are needed to describe the ground state of ozone. The case of sulphur dioxide is similar to that of ozone. It is found that, however, for the nitrite anion four resonance structures are needed.
基金Project supported by the National High-Tech R&D Program(863 program)(2013AA03A114)the joint funding of National Natural Science Foundation of China and the Chinese Academy of Sciences(U1332133)+3 种基金the Science and Technology Program of Anhui Province of China(1301022062,1301022067)the Special Fund for Research and Development of the Hefei Institute(IMICZ2015112)the Fund of Beijing National Laboratory for Molecular Sciences(20140143)and the Key Discipline of Information and Communication Engineering of University of Science and Technology of Anhui(AKZDXK2015C02)
文摘In order to uncover the real origin of red luminescence from Sr_3Al_2O_6：Eu and the physical mechanisms that were involved in the dynamical process of luminescence, variant amount of Eu and Dy activated Sr_3Al_2O_6 phosphors were synthesized with the solid-state reaction and the combustion-assisted solid-state reaction, respectively, using the fine graphite powder or the mixed H^2＋N_2gases as a reducing agent. The phase was examined with XRD analysis and the photoluminescence properties were characterized by a fluorescence spectrometer. Although the phosphors possessed the same Sr_3Al_2O_6 phase, different emission colors（red or green） were obtained, relying on synthesis conditions. The simultaneous existence of Eu^2＋ and Eu^3＋ was not only observed in the emission and excitation spectra, but also identified with the near edge X-ray absorption fine structure spectroscopy（NEXAFS）.The mixed valence（higher than ＋2 and less than ＋3） of Eu may be related with the six different sites of Sr, whose effective valence ranged from ＋1.5058 to ＋2.2698, in the crystal lattice of Sr_3Al_2O_6 that could accommodate Eu. Moreover, the reduction of Eu^3＋ to forming Eu^2＋ depended on the amount of Eu^3＋ or Dy^3＋ doped, due to the different energy barrier in each site of Sr that Eu had to overcome. The residual Eu^3＋, similar to the doped Dy^3＋, played an important role in supplying the hole for Eu^2＋ to form a bound trap（Eu^2＋）＊ after excitation. During electron returning to the 4f^7 ground state of Eu^2＋, the red luminescence was radiated. Therefore, the synergetic effects of Eu^2＋ and Eu^3＋（Dy^3＋） produce red luminescence.
