A density functional theory study on the most stable ultra long B-N co-doped (5,5) single walled carbon nanotubes

被引：2

作者：

Wang, Yanli ^{[1
]}

Su, Kehe ^{[1
]}

Wang, Xin ^{[1
]}

Liu, Yan ^{[1
]}

Ren, Hongjiang ^{[1
]}

Xiao, Jun ^{[1
]}

机构：

[1] Northwestern Polytech Univ, Sch Nat & Appl Sci, Minist Educ, Key Lab Space Appl Phys & Chem, Xian 710072, Shaanxi, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2012年 / 532卷

基金：

中国国家自然科学基金;

关键词：

ELECTRONIC-PROPERTIES; ENERGY; FORCE;

D O I：

10.1016/j.cplett.2012.02.050

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

and N co-doped armchair (5,5) single walled carbon nanotubes with different concentrations of the B-N pairs were studied with the first principle density functional theory B3LYP/3-21G(d). The periodic boundary conditions were employed to simulate the ultra long tube model. The structure parameter, energy, energy gaps and the band structures were obtained. The doping atomic pair ratios x for 1/160-1/10 were examined and the results show that the energy changes have excellent relationships with the ratio. The energy gaps are within 0.240-0.580 eV showing semiconductor conductivity and having direct gaps. (c) 2012 Elsevier B.V. All rights reserved.

引用

页码：90 / 95

页数：6

共 31 条

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