中文摘要：

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 and

英文摘要：

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-X-a) method, one of calculation methods of molecular orbital in quantum chemistry. Nine different structural models far 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)](delta-) - [B11B(C)](delta+). The total strength of the five covalent bonds between an atom and its five co-ordinating atoms in the icosahedra is slightly larger than the three times of strength of a single bond. The bond between icosahedron and chain or between icosahedra is single bond, but the bond between boron in the middle of chain and carbon or other boron has the characteristic of a double bond. Models 3 and 4 (C-B-B-B11C) are the most stable and easily formed, and the charges of icosahedra of these two models are the lowest, so the disproportionation reaction occurs and the bipolaron forms easily, and the concentration of the carriers and conductivity are the largest, which is consistent with the experimental result that the conductivity has the largest value when the cat-ban content is 13.3%.