Development of a ReaxFF description for gold

被引：0
作者：
T. T. Järvi
A. Kuronen
M. Hakala
K. Nordlund
A. C.T. van Duin
W. A. Goddard
T. Jacob
机构：
[1] University of Helsinki,Department of Physics
[2] Materials and Process Simulation Center,undefined
[3] California Institute of Technology,undefined
[4] Institut für Elektrochemie,undefined
[5] Universität Ulm,undefined
来源：
The European Physical Journal B | 2008年 / 66卷
关键词：
34.20.Cf Interatomic potentials and forces; 02.70.Ns Molecular dynamics and particle methods; 68.35.-p Solid surfaces and solid-solid interfaces: structure and energetics;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Atomistic simulations of the chemistry of thiol-gold-systems have been restricted by the lack of interatomic interaction models for the involved elements. The ReaxFF framework already has potentials for hydrocarbons, making it an attractive basis for extending to the complete AuSCH-system. Here, an interatomic potential for gold, based on the ReaxFF framework, is presented and compared to existing gold potentials available in the literature.
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页码：75 / 79
页数：4
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