Year: 2013
Author: Ming-Bang Lv, Yan Cheng, Yi Zhao, Min Fu
Journal of Atomic and Molecular Sciences, Vol. 4 (2013), Iss. 4 : pp. 357–366
Abstract
Initial configuration plays an important role in molecular dynamics (MD) simulation. Based on ab initio MD simulation used widely, we here first introduce a global search method for the ground state structure of clusters. We think that during a simulation, each type of atoms in cluster should be in equivalent sites when we choose the initial configuration. Thus, our proposal is an improvement in eliminating the ``unequal" in traditional annealing technology, and the results should be more convinced. Moreover, our method can make us obtain all possible structures of clusters, and also get some new structures, which are left out by previous studies. As an illustrative application, we here examine the $S_6$ cluster and found many structures (e.g. $D_{3d},$ $C_{2v},$ $D_{3h},$ $C_s$ and $C_1$). The geometrical parameters and vibrational frequencies are in agreement with experimental values.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.072512.092112a
Journal of Atomic and Molecular Sciences, Vol. 4 (2013), Iss. 4 : pp. 357–366
Published online: 2013-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 10
Keywords: sulfur cluster Langevin molecular dynamics density functional theory.