Electronic structures of hydrogen functionalized carbon nanotube: Density functional theory (DFT) study

被引：16
|
作者：
Tachikawa, Hiroto [1 ]
Iyama, Tetsuji [1 ]
Kawabata, Hiroshi [1 ]
机构：
[1] Hokkaido Univ, Grad Sch Engn, Div Appl Chem, Sapporo, Hokkaido 0608628, Japan
来源：
SOLID STATE SCIENCES | 2016年 / 55卷
关键词：
CNT; Spin density; Hyperfine coupling constant; Potential energy curve; STORAGE; GRAPHENE; ABSORPTION; PORPHYRIN; C-60;
D O I：
10.1016/j.solidstatesciences.2016.03.004
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
Electronic structures and formation mechanism of hydrogen functionalized carbon nanotube (CNT) have been investigated by means of density functional theory (DFT) method. The mechanism of hydrogen addition reaction to the CNT surface was also investigated. Pure and boron-nitrogen (BN) substituted CNT (denoted by CNT and BN-CNT, respectively) were examined as the carbon nanotubes. It was found that the additions of hydrogen atom to B (boron atom) and C (carbon atom) sites of BN-CNT proceed without activation barrier, whereas the hydrogenation of N (nitrogen atom) site needs the activation energy. The electronic states of hydrogen functionalized CNT and BN-CNT were discussed on the basis of theoretical results. (C) 2016 Elsevier Masson SAS. All rights reserved.
引用
收藏
页码：138 / 143
页数：6
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