Topological characterization of crystallization of gold nanoclusters

In this study we use a new topological structure measure to analyze the local environment of 923 atom gold clusters quenched from the melt, at various quench rates, by molecular dynamics. The crystallization and geometrical rearrangements of the core atoms upon freezing can be clearly observed using...

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Published inThe Journal of chemical physics Vol. 125; no. 11; p. 114703
Main Authors Chui, Yu Hang, Rees, Robert J, Snook, Ian K, O'Malley, B, Russo, Salvy P
Format Journal Article
LanguageEnglish
Published United States 21.09.2006
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Summary:In this study we use a new topological structure measure to analyze the local environment of 923 atom gold clusters quenched from the melt, at various quench rates, by molecular dynamics. The crystallization and geometrical rearrangements of the core atoms upon freezing can be clearly observed using our structure measure which is based on planar graphs. Our results support the hypothesis that crystallization is initiated from the surface and proceeds into the cluster core.
ISSN:0021-9606
DOI:10.1063/1.2336208