Comparison between icosahedral, decahedral and crystalline Lennard-Jones models containing 500 to 6000 atoms
Comparison between icosahedral, decahedral and crystalline Lennard-Jones models containing 500 to 6000 atoms
复制标题
包含 500 至 6000 个原子的二十面体、十面体和晶体 Lennard-Jones 模型之间的比较
DOI：
10.1080/13642818908209749
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发表时间：
1989
期刊：
影响因子：
--
通讯作者：
G. Torchet
中科院分区：
文献类型：
--
作者：
B. Raoult;J. Farges;M. F. Feraudy;G. Torchet
摘要本文提出了一些由500 < N < 6000原子的软球通过Lennard-Jones势自由弛豫的模型。报道了几种二十面体、十面体和晶体模型的外形和势能。从颗粒稳定性的宏观角度出发，引入了以往松弛计算中从未考虑过的表面模型的切面，作为本研究的基本点。结果证实了小尺寸模型中二十面体结构的稳定性和大尺寸模型中氟化碳结构的稳定性。在这方面，结果证明了双生fcc模型比fcc多面体更稳定。在1600 < N < 105原子的大尺寸范围内建立了十面体结构的稳定性。并与宏观结果进行了比较，讨论了在氩气团簇中的应用。
Abstract This paper presents a number of models made of soft spheres freely relaxed through the Lennard-Jones potential, in the size range 500 < N < 6000 atoms. The external shape and potential energy of several icosahedral, decahedral and crystalline models are reported. Starting from the macroscopic approach of particle stability, the facetting of surface models, never considered in previous relaxation calculations, is introduced as a basic point in this study. Results confirm the stability of the icosahedral structure in small-size models and that of the f.c.c. structure in large-size models. In this connection the results prove that twinned f.c.c. models are more stable than f.c.c. polyhedra. They also establish the stability of the decahedral structure in a large size range, 1600 < N < 105 atoms. Comparisons with macroscopic results on the stability of metal particles are presented and application to argon clusters is discussed.
影响因子：
--
作者：
HONEYCUTT, JD;ANDERSEN, HC
通讯作者：
ANDERSEN, HC