The structure of binary Lennard-Jones clusters: The effects of atomic size ratio

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dc.creatorDoye, Jonathan P. K.
dc.creatorMeyer, Lars
dc.date2006-04-10
dc.date.accessioned2026-07-07T07:05:24Z
dc.date.available2026-07-07T07:05:24Z
dc.descriptionWe introduce a global optimization approach for binary clusters that for a given cluster size is able to directly search for the structure and composition that has the greatest stability. We apply this approach to binary Lennard-Jones clusters, where the strength of the interactions between the two atom types is the same, but where the atoms have different sizes. We map out how the most stable structure depends on the cluster size and the atomic size ratio for clusters with up to 100 atoms and up to 30% difference in atom size. A substantial portion of this parameter space is occupied by structures that are polytetrahedral, both those that are polyicosahedral and those that involve disclination lines. Such structures involve substantial strains for one-component Lennard-Jones clusters, but can be stabilized by the different-sized atoms in the binary clusters. These structures often have a `core-shell' geometry, where the larger atoms are on the surface, and the smaller atoms are in the core.
dc.description13 pages, 9 figures
dc.identifierhttps://arxiv.org/abs/cond-mat/0604250
dc.identifierhttp://arxiv.org/abs/cond-mat/0604250
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/109660
dc.subjectOther Condensed Matter
dc.subjectAtomic and Molecular Clusters
dc.titleThe structure of binary Lennard-Jones clusters: The effects of atomic size ratio
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