Generalized extended empirical bond-order dependent force fields including nonbond interactions

被引：48

作者：

Che, JW ^{[1
]}

Cagin, T ^{[1
]}

Goddard, WA ^{[1
]}

机构：

[1] CALTECH, Div Chem & Chem Engn, Beckman Inst 139 74, Mat & Proc Simulat Ctr, Pasadena, CA 91125 USA

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 1999年 / 102卷 / 1-6期

关键词：

nanotubes; hydrocarbons; molecular crystals; structure; mechanical properties;

D O I：

10.1007/s002140050506

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：

We present a general approach for describing chemical processes (bond breaking and bond formation) in materials using force fields (FF) that properly describe multiple bonds at small distances while describing nonbond (Coulomb and van der Waals) interactions at long distances. This approach is referred to as the generalized extended empirical bond-order dependent FF. In this paper we use the Brenner empirical bond-order dependent FF for the short-range interactions and report applications on the energetics and structures of graphite crystal, dynamics of molecular crystals, and distortions of bucky tubes.

引用

页码：346 / 354

页数：9

共 36 条

[11] A 2ND GENERATION FORCE-FIELD FOR THE SIMULATION OF PROTEINS, NUCLEIC-ACIDS, AND ORGANIC-MOLECULES [J].