Large-scale quantum mechanical simulations of carbon nanowires

被引：6
|
作者：
Menon, M [1 ]
Richter, E
Raghavan, P
Teranishi, K
机构：
[1] Univ Kentucky, Dept Phys & Astron, Lexington, KY 40506 USA
[2] Univ Kentucky, Ctr Computat Sci, Lexington, KY 40506 USA
[3] Univ Tennessee, Dept Comp Sci, Knoxville, TN 37996 USA
来源：
SUPERLATTICES AND MICROSTRUCTURES | 2000年 / 27卷 / 5-6期
基金：
美国国家科学基金会;
关键词：
nanotubes; molecular dynamics; clusters; eigenvalues;
D O I：
10.1006/spmi.2000.0883
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The stability of quasi-one-dimensional structures of carbon is investigated using a generalized tight-binding molecular-dynamics scheme. Large-scale simulations are made possible by the parallel implementation of the diagonalization routines. Our results show that these structures can be stable provided that their geometries consist of a core of four-fold coordinated atoms, surrounded by a three-fold coordinated outer surface accommodating one of the most stable reconstructions of bulk diamond structure. (C) 2000 Academic Press.
引用
收藏
页码：577 / 581
页数：5
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