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[1]严明.(BN)2C4纳米管的电子态和电学性质[J].集美大学学报(自然科学版),2011,16(2):149-153.
　YAN Ming.Electronic State and Properties of (BN)2C4 Nanotubes[J].Journal of Jimei University,2011,16(2):149-153.
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《集美大学学报（自然科学版）》[ISSN:1007-7405/CN:35-1186/N]

卷:
第16卷
期数:
2011年第2期
页码:
149-153
栏目:
数理科学与信息工程
出版日期:
2011-03-25

文章信息/Info

Title:
Electronic State and Properties of (BN)2C4 Nanotubes
作者:
严明
(福州职业技术学院技术工程系,福建 福州 350108)
Author(s):
YAN Ming
(Technical Engineering Department,Fuzhou Vocation Technical Institute,Fuzhou 350108,China )
关键词:
(BN)2C4纳米管; 电子态; 态密度; 电子云密度; ROB3LYP
Keywords:
(BN)2C4 nanotubes; electronic state; states density; electron cloud density; ROB3LYP
分类号:
-
DOI:
-
文献标志码:
-
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
Abstract:
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

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更新日期/Last Update: 2018-06-13