First-principles study of the stability and electronic properties of sheets and nanotubes of elemental boron

被引：59

作者：

Lau, KC

Pati, R

Pandey, R

Pineda, AC

机构：

[1] Michigan Technol Univ, Dept Phys, Houghton, MI 49931 USA

[2] Michigan Technol Univ, Multiscale Technol Inst, Houghton, MI 49931 USA

[3] Univ New Mexico, Dept Chem, Albuquerque, NM 87131 USA

[4] USAF, Res Lab, Kirtland AFB, NM 87117 USA

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 418卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2005.10.104

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：

The structural and electronic properties of sheets and nanotubes of boron are investi-ated using density functional theory. The calculations predict the stability of a novel reconstructed {1221} sheet over the 'idealized' triangular {1212} sheet. Nanotubes formed by wrapping the half-metallic {1221} sheet show a curvature-induced transition in their electronic properties. Analysis of the charge density reveals a mixed metallic- and covalent-type of bonding in the reconstructed {1221} sheet and the corresponding nanotubes, in contrast to metallic-type bonding in the idealized It {1212} sheet and its analogous nanotubes. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：549 / 554

页数：6

共 23 条

[21] Hydrocarbon analogues of boron clusters - planarity aromaticity and antiaromaticity [J].