Volume 4, Issue 4
A New Global Search for the Ground State Structure of Small Cluster: Application to S6

Ming-Bang Lv, Yan Cheng, Yi Zhao & Min Fu

J. At. Mol. Sci., 4 (2013), pp. 357-366.

Published online: 2013-04

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  • 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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COPYRIGHT: © Global Science Press

  • Email address

yan.cheng@126.com (Yan Cheng)

yizhzo@126.com (Yi Zhao)

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@Article{JAMS-4-357, author = {Lv , Ming-BangCheng , YanZhao , Yi and Fu , Min}, title = {A New Global Search for the Ground State Structure of Small Cluster: Application to S6}, journal = {Journal of Atomic and Molecular Sciences}, year = {2013}, volume = {4}, number = {4}, pages = {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.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.072512.092112a}, url = {http://global-sci.org/intro/article_detail/jams/8266.html} }
TY - JOUR T1 - A New Global Search for the Ground State Structure of Small Cluster: Application to S6 AU - Lv , Ming-Bang AU - Cheng , Yan AU - Zhao , Yi AU - Fu , Min JO - Journal of Atomic and Molecular Sciences VL - 4 SP - 357 EP - 366 PY - 2013 DA - 2013/04 SN - 4 DO - http://doi.org/10.4208/jams.072512.092112a UR - https://global-sci.org/intro/article_detail/jams/8266.html KW - sulfur cluster, Langevin molecular dynamics, density functional theory. AB -

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.

Ming-Bang Lv, Yan Cheng, Yi Zhao & Min Fu. (2020). A New Global Search for the Ground State Structure of Small Cluster: Application to S6. Journal of Atomic and Molecular Sciences. 4 (4). 357-366. doi:10.4208/jams.072512.092112a
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