First-principles simulations of endohedral bromine in BC3 nanotubes

被引：14
|
作者：
Jishi, RA
White, CT
Mintmire, JW [1 ]
机构：
[1] USN, Div Chem, Res Lab, Washington, DC 20375 USA
[2] Calif State Univ Los Angeles, Dept Phys & Astron, Los Angeles, CA 90032 USA
来源：
JOURNAL OF PHYSICAL CHEMISTRY B | 1998年 / 102卷 / 09期
关键词：
D O I：
10.1021/jp9730407
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：
Using first-principles calculations, we investigate the stability of composite systems consisting of BC3 nanotubes with a linear chain of bromine atoms inside. For the BC3 (n,n) nanotubes considered here (n = 2, 3, 4), we find that the binding energy per bromine atom exceeds its corresponding value in solid, liquid-phase, or gas-phase bromine. Charge transfer from the BC3 nanotube to the bromine chain results in hole pockets in the valence sigma bands of the BC3 wall.
引用
收藏
页码：1568 / 1570
页数：3
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