Molecular Dynamics Simulation on Formation of Icosahedron and Coalescence of Pt Nanoclusters

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The molecular dynamics (MD) simulation employing the embedded atom method (EAM) has been performed to examine the phase stability of Pt nanoclusters, Ptn (n=38, 147, 309 and 561 atoms) with size and temperature. From heating and freezing curves of the nanoclusters, the clusters (Pt147, Pt309 and Pt561) larger than 1 nm in size showed an icosahedral morphology near 460 ~ 660 K during freezing, where the formation energy of the icosahedral phase is 0.051 eV/atom for Pt147, 0.056eV/atom for Pt309 and 0.067 eV/atom for Pt561. We also investigated coalescence between two Pt nanoclusters and observed that the minimum size of the coalescent one is around 1nm at 673 K.
Publisher
Trans Tech Publications
Issue Date
2007
Keywords

nanomaterial; phase transition; icosahedron; molecular dynamics

Citation

Materials Science Forum , Vols. 539-543, pp. 3546-3550

ISSN
0255-5476
URI
http://hdl.handle.net/10203/2234
Link
http://www.scientific.net/0-87849-428-6/3546/
Appears in Collection
MS-Journal Papers(저널논문)

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