Size-temperature phase diagram for small Lennard-Jones clusters

被引：68

作者：

Frantsuzov, PA ^{[1
]}

Mandelshtam, VA ^{[1
]}

机构：

[1] Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA

来源：

PHYSICAL REVIEW E | 2005年 / 72卷 / 03期

关键词：

D O I：

10.1103/PhysRevE.72.037102

中图分类号：

O35 [流体力学]; O53 [等离子体物理学];

学科分类号：

070204 ; 080103 ; 080704 ;

摘要：

The size-temperature "phase diagram" for small Lennard-Jones clusters LJ(n)(n <= 147) is constructed based on the analysis of the heat capacities C-nu(T), computed by the parallel tempering Monte Carlo method. Two types of "phase transitions" are often observed: the higher-temperature solid-liquid transition, due to melting of the cluster core, and the lower-temperature melting that occurs within the surface layer. The latter transition can only be observed for clusters with Mackay packing of the overlayer.

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