Monte Carlo simulations of carbon-based structures based on an extended Brenner potential

被引：9

作者：

Los, JH ^{[1
]}

Fasolino, A ^{[1
]}

机构：

[1] Catholic Univ Nijmegen, NL-6525 ED Nijmegen, Netherlands

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2002年 / 147卷 / 1-2期

关键词：

empirical bond order potential; graphitisation; diamond surfaces;

D O I：

10.1016/S0010-4655(02)00240-0

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

Extended grand-canonical off-lattice Monte Carlo simulations of the (100) and (111) diamond surfaces have shown that the Brenner potential is extremely accurate in describing the structural properties of diamond surfaces. The Brenner potential, however, does not describe weak long-range interactions, such as the interplanar interactions in graphite. Here we suggest an extension of the Brenner potential beyond its cut-off radius of 2 Angstrom of importance to describe the process of graphitization as well as (nested) fullerene-like carbon structures. Preliminary results for the graphitization at (111) surfaces are presented. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：178 / 181

页数：4

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