Molecular dynamics simulations of lead clusters

Details Molecular dynamics simulations of lead clusters Molecular dynamics simulations of lead clusters

2000-12-11

arxiv.org/abs/cond-mat/0012167v2

Phys. Rev. B 64, 085425 (2001)

Physics

Condensed Matter

11 pages, 18 figues, new section added and one figure added, other minor changes for publication

Scientific paper

10.1103/PhysRevB.64.085425

Molecular dynamics simulations of nanometer-sized lead clusters have been performed using the Lim, Ong and Ercolessi glue potential (Surf. Sci. {\bf 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 favoured of these polyhedral model structures. However, simulations of the freezing of liquid droplets produced a characteristic form of ``shaved'' icosahedron, in which atoms are absent at the edges and apexes of the polyhedron. This arrangement is energetically favoured for 600-4000 atom clusters. Larger clusters favour 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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