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.

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页码：1568 / 1570

页数：3

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