摘要
采用ROHF对(BN)2C4纳米管进行构型全优化,并用密度泛函理论的DFT/ROB3LYP方法计算了(BN)2C4纳米管的电子态分布.根据其前沿分子轨道能量数据、电子态分布曲线和成键电子云密度分布图形,研究讨论了掺入硼氮对碳纳米管导电性的影响,并与BNC2纳米管作了比较.结果表明:(BN)2C4纳米管具有掺杂窄带半导体的导电性.
Geometries of（BN）2C4 nanotubes were optimized by using the ROHF methods,and electronic state distributing of（BN）2C4 nanotubes was calculated by ROB3LYP methods of density functional theory（DFT）.The conductivities of the carbon nanotubes which had been doped boron-nitride were discussed and studied from front molecule orbit energy,electron density of states（DOS） and the bonding electron cloud density contour graphic,and were compared with BNC2 nanotubes.Results showed that（BN）2C4 NTs had the conductivity of doped narrow bond semiconductor.
出处
《集美大学学报（自然科学版）》
CAS
2011年第2期149-153,共5页
Journal of Jimei University：Natural Science
基金
福建省自然科学基金资助项目(D0610010)
福建省教育厅B类科技项目(JB09270)
