"Compressing liquid": an efficient global minima search strategy for clusters

In this paper we present a new global search strategy named as "compressing liquid" for atomic clusters. In this strategy, a random fragment of liquid structure is adopted as a starting geometry, followed by iterative operations of "compressing" and Monte Carlo adjustment of the...

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Bibliographic Details
Published in:The Journal of chemical physics 2009-07, Vol.131 (3), p.034108-034108
Main Authors: Zhou, R L, Zhao, L Y, Pan, B C
Format: Article
Language:English
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Summary:In this paper we present a new global search strategy named as "compressing liquid" for atomic clusters. In this strategy, a random fragment of liquid structure is adopted as a starting geometry, followed by iterative operations of "compressing" and Monte Carlo adjustment of the atom positions plus structural optimization. It exhibits fair efficiency when it is applied to seeking the global minima of Lennard-Jones clusters. We also employed it to search the low-lying candidates of medium silicon clusters Si(n)(n=40-60), where the global search is absent. We found the best candidates for most sizes. More importantly, we obtained non-fullerene-based structures for some sized clusters, which were not found from the endohedral-fullerene strategy. These results indicate that the "compressing-liquid" method is highly efficient for global minima search of clusters.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.3176511