摘要
Based on the hexagonal BN structure, six possible layered B~ CN structures are constructed. Their total energies, lattice constants as well as electronic properties are calculated using the ab initio pseudopotential density functional method within the local density approximation. The calculated results show that the B2 CN-V configuration with AA stacking sequence is the most stable among the six B2CN layered structures. The characteristics of electronic structures indicate that the B2 CN-V shows metallicity, which mainly comes from -B1-C-B1-C- chains.
Based on the hexagonal BN structure, six possible layered B~ CN structures are constructed. Their total energies, lattice constants as well as electronic properties are calculated using the ab initio pseudopotential density functional method within the local density approximation. The calculated results show that the B2 CN-V configuration with AA stacking sequence is the most stable among the six B2CN layered structures. The characteristics of electronic structures indicate that the B2 CN-V shows metallicity, which mainly comes from -B1-C-B1-C- chains.
基金
Supported by the National Natural Science Foundation of China under Grant Nos 50225207, 50472051, 50672081 and 50532020~ and the National Basic Research Programme of China under Grant No 2005CB724400.
