A semi-empirical potential for the statics and dynamics of covalent carbon systems

被引：18

作者：

Burgos, E ^{[1
]}

Halac, E ^{[1
]}

Bonadeo, H ^{[1
]}

机构：

[1] Comis Nacl Energia Atom, Dept Fis, RA-1650 San Martin, Buenos Aires, Argentina

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 298卷 / 4-6期

关键词：

D O I：

10.1016/S0009-2614(98)01225-1

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 statics and dynamics of different carbon crystals and compounds were studied using a semi-empirical potential, of the form proposed by Tersoff with the addition of a torsion-like term, proposed to overcome the inadequacy of the original potential to describe the dynamics of these systems. The potential parameters were refined by fitting the observed properties of graphite and diamond; the r.m.s. deviations for the vibrational frequencies were reduced by a factor of about 3. The potential is applied to systems not included in the fit, yielding excellent agreement with experimental data on Lonsdaleite and fullerenes. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：273 / 278

页数：6

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