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TitleMolecular-dynamics simulations of lead clusters
Publication TypeJournal Article
Year of Publication2001
AuthorsHendy, S.C., and Hall B.D.
JournalPhysical Review B - Condensed Matter and Materials Physics
Pagination854251 - 8542511
Date Published2001
ISSN01631829 (ISSN)
Keywordsarticle, crystal structure, energy, lead, melting point, molecular dynamics, molecular model, simulation, temperature sensitivity
AbstractMolecular-dynamics simulations of nanometer-sized lead clusters have been performed using the Lim-Ong-Ercolessi glue potential [Surf. Sci. 269/270, 1109 (1992)]. The binding energies of clusters forming crystalline (fcc), decahedron and icosahedron structures are compared, showing that fcc cuboctahedra are the most energetically favored of these polyhedral model structures. However, simulations of the freezing of liquid droplets produced a characteristic form of surface-reconstructed "shaved" icosahedron, in which atoms are absent at the edges and apexes of the polyhedron. This arrangement is energetically favored for 600-4000 atom clusters. Larger clusters favor crystalline structures. Indeed, simulated freezing of a 6525-atom liquid droplet produced an imperfect fcc Wulff particle, containing a number of parallel stacking faults. The effects of temperature on the preferred structure of crystalline clusters below the melting point have been considered. The implications of these results for the interpretation of experimental data is discussed.

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