【摘要】 用密度泛函理论的DFT/ROB3LYP方法计算了几种一碳掺杂 (碳取代一个硼原子或氮原子 )的硼氮纳米管的电子结构 ,研究了其导电性 ,得到了这种碳掺杂硼氮纳米管的能带结构和态密度曲线 ,并与纯硼氮纳米管作了比较 ,讨论了碳掺杂对硼氮纳米管导电性的影响 .更多还原

【Abstract】 Electronic structures of a kind of one carbon doped (B or N substituted) BNNT were calculated by ROB3LYP method of density functional theory (DFT). The conductivity of these nanotubes was discussed in terms of energy bands, density of states (DOS), and were compared with pure BNNT. The influences of different C-doping on the conductivity of BNNT were discussed.更多还原