Using Bu4N[Fe(Tp*)(CN)3]- (Tp* = hydrotris(3,5-dimethylpyrazol-l-yl)borate) as the building block to react with Cun and N-methylimidazole, we obtained a one-dimensional (1D) beterobimetallic cyano-bridged chain, [Fe(T...Using Bu4N[Fe(Tp*)(CN)3]- (Tp* = hydrotris(3,5-dimethylpyrazol-l-yl)borate) as the building block to react with Cun and N-methylimidazole, we obtained a one-dimensional (1D) beterobimetallic cyano-bridged chain, [Fe(Tp*)(CN)3]2Cu(N- methylimidazole)2.2H20 (1). The crystal structures and magnetic studies demonstrate that complex 1 exhibits slow relaxation of the magnetization due to strong intrachain ferromagnetic coupling and weak interchain interactions.展开更多
Using the first principles calculations based on density functional theory, the crystal structure, elastic anisotropy, and electronic properties of carbon, silicon and their alloys （C12Si4, C8Si8, and C4Si12） in a m...Using the first principles calculations based on density functional theory, the crystal structure, elastic anisotropy, and electronic properties of carbon, silicon and their alloys （C12Si4, C8Si8, and C4Si12） in a monoclinic structure （C2/m） are investigated. The calculated results such as lattice parameters, elastic constants, bulk modulus, and shear modulus of C16 and Si16 in C2/m structure are in good accord with previous work. The elastic constants show that C16, Si16, and their alloys in C2/m structure are mechanically stable. The calculated results of universal anisotropy index, compression and shear anisotropy percent factors indicate that C-Si alloys present elastic anisotropy, and CsSis shows a greater anisotropy. The Poisson＇s ratio and the BIG value show that C8Si8 is ductile material and other four C-Si alloys are brittle materials. In addition, Debye temperature and average sound velocity are predicted utilizing elastic modulus and density of C-Si alloys. The band structure and the partial density of states imply that C16 and Si16 are indirect band gap semiconductors, while 612Si4, C8Si8, and C4Si12 are semi-metallic alloys.展开更多
基金financial support from the National Natural Science Foundation of China (21101021, 91122031)
文摘Using Bu4N[Fe(Tp*)(CN)3]- (Tp* = hydrotris(3,5-dimethylpyrazol-l-yl)borate) as the building block to react with Cun and N-methylimidazole, we obtained a one-dimensional (1D) beterobimetallic cyano-bridged chain, [Fe(Tp*)(CN)3]2Cu(N- methylimidazole)2.2H20 (1). The crystal structures and magnetic studies demonstrate that complex 1 exhibits slow relaxation of the magnetization due to strong intrachain ferromagnetic coupling and weak interchain interactions.
基金Supported by the Natural Science Foundation of China under Grant No.61474089Open Fund of Key Laboratory of Complex Electromagnetic Environment Science and Technology,China Academy of Engineering Physics under Grant No.2015-0214.YY.K
文摘Using the first principles calculations based on density functional theory, the crystal structure, elastic anisotropy, and electronic properties of carbon, silicon and their alloys （C12Si4, C8Si8, and C4Si12） in a monoclinic structure （C2/m） are investigated. The calculated results such as lattice parameters, elastic constants, bulk modulus, and shear modulus of C16 and Si16 in C2/m structure are in good accord with previous work. The elastic constants show that C16, Si16, and their alloys in C2/m structure are mechanically stable. The calculated results of universal anisotropy index, compression and shear anisotropy percent factors indicate that C-Si alloys present elastic anisotropy, and CsSis shows a greater anisotropy. The Poisson＇s ratio and the BIG value show that C8Si8 is ductile material and other four C-Si alloys are brittle materials. In addition, Debye temperature and average sound velocity are predicted utilizing elastic modulus and density of C-Si alloys. The band structure and the partial density of states imply that C16 and Si16 are indirect band gap semiconductors, while 612Si4, C8Si8, and C4Si12 are semi-metallic alloys.
