Paper Title:
Molecular Dynamics Simulation on Formation of Icosahedron and Coalescence of Pt Nanoclusters
  Abstract

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.

  Info
Periodical
Materials Science Forum (Volumes 539-543)
Main Theme
Edited by
T. Chandra, K. Tsuzaki, M. Militzer , C. Ravindran
Pages
3546-3550
DOI
10.4028/www.scientific.net/MSF.539-543.3546
Citation
S. H. Lee, S. S. Han, J. K. Kang, H. M. Lee, "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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