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 1 nm at 673 K.

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Periodical:

Materials Science Forum (Volumes 539-543)

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Edited by:

T. Chandra, K. Tsuzaki, M. Militzer , C. Ravindran

Pages:

3546-3550

Citation:

S. H. Lee et al., "Molecular Dynamics Simulation on Formation of Icosahedron and Coalescence of Pt Nanoclusters", Materials Science Forum, Vols. 539-543, pp. 3546-3550, 2007

Online since:

March 2007

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