| 4 | STUDY ON STRUCTURE,CHEMICAL BOND AND THERMOELECTRIC PROPERTY OF BORON CARBIDES显示文摘The correlation between structure, chemical bond and thermoelectric properties of boron carbides is discussed based on structural calculations with self-consistent-field discrete variation (SCF-DV-Xa) method, one of calculation methods of molecular orbital in quantum chemistry. Nine different structural models for calculation are proposed. The calculated results show that the chain is negatively charged and the icosahedron is positively charged, i.e. [C-B-B(C)]δ-[B11B(C)]δ. The total strength of the five covalent bonds between an atom | AN, JM Min, XM Nan, CW Cai, KF | 1999 | Journal of Wuhan University of Technology(Materials Science)1999，14，4： | 0 |
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