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Phase stability of Pt nanoclusters and the effect of a (0 0 0 1) graphite surface through molecular dynamics simulation by Sung Hoon Lee; Sang Soo Han; Jeung Ku Kang; Ji Hoon Ryu; Hyuck Mo Lee is a Physics and Astronomy article available to read on EtoBox.

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A molecular dynamics (MD) simulation with an embedded atom scheme (EAM) is used to investigate the phase stability of Pt n (n = 38, 147, 309 and 561 atoms) nanoclusters under various temperature conditions. The heating and freezing behaviors show that the Pt 147 , Pt 309 and Pt 561 clusters have icosahedral morphologies in the temperature range of 460-660 K during freezing, where their formation energies are 0.051 eV/atom for Pt 147 , 0.056 eV/atom for Pt 309 , and 0.067 eV/atom for Pt 561. The calculation of the free energy change, which is based on the Gibbs-Thomson effect, implies that the coalescence phenomenon of the nanoclusters is a thermodynamically stable process. On a (0 0 0 1) graphite surface, the bottom layer of a Pt nanocluster is rearranged to a close-packed plane due to the arrangements of carbon atoms on the graphite surface, and this rearrangement disturbs the formation of a spherical Pt cluster.

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Author

Sung Hoon Lee; Sang Soo Han; Jeung Ku Kang; Ji Hoon Ryu; Hyuck Mo Lee

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0039-6028)

Published

2008

Language

EN

Field

Physics and Astronomy (Physical Sciences)