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Structures and rearrangements of LiCl clusters

TitleStructures and rearrangements of LiCl clusters
Publication TypeJournal Article
Year of Publication2006
AuthorsCroteau, T, Patey, GN
JournalJournal of Chemical Physics
Date PublishedJun
Type of ArticleArticle
ISBN Number0021-9606

Molecular dynamics simulations are used to investigate the low-temperature structures and temperature-driven rearrangements of (LiCl)(n) clusters, with n ranging from 3 to 500. It is found that for n <= 32 expanded, ring-based structures are energetically more stable than cubic (rocksalt) forms at low temperature. For n >= 108, the cubic structures are lower in energy, but as the clusters are heated rearrangements to expanded structures occur well below the melting temperature. Hexagonal (LiCl)(3) rings are a distinguishing feature of the expanded, ring-based structures. Highly asymmetric ion sizes are essential for the formation of the expanded structures. Similar transitions from more-ordered to less-ordered solid states are not found for corresponding (KCl)(n) clusters, which remain in the cubic structure until they melt. (c) 2006 American Institute of Physics.

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