Quantum transitions in Lennard-Jones clusters

被引：20
|
作者：
Deckman, Jason [1 ]
Frantsuzov, Pavel A. [1 ]
Mandelshtam, Vladimir A. [1 ]
机构：
[1] Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA
来源：
PHYSICAL REVIEW E | 2008年 / 77卷 / 05期
关键词：
D O I：
10.1103/PhysRevE.77.052102
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 ground states of Lennard-Jones (LJ) clusters are estimated by finding the Gaussian wave packets that minimize the energy functional. A "phase diagram" for LJ(n) as a function of size (n = 31, ... ,45) and de Boer quantum delocalization length (Lambda is an element of[0;0.3]) is constructed, showing the stability ranges for the two competing structural motifs, the Mackay and anti-Mackay icosahedra. An increase of A has an effect similar to heating and as such may induce structural transformations.
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