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

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dc.contributor.authorLee, Hyuck Mo-
dc.contributor.authorLee, Sung Hoon-
dc.contributor.authorHan, Sang Soo-
dc.contributor.authorKang, Jeung Ku-
dc.identifier.citationMaterials Science Forum , Vols. 539-543, pp. 3546-3550en
dc.description.abstractThe 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.en
dc.description.sponsorshipThis study has been supported by a grant (code #: 04K1501-02210) from ‘Center for Nanostructured Materials Technology’ under ‘21st Century Frontier R&D Programs’ of the Ministry of Science and Technology, Korea.en
dc.publisherTrans Tech Publicationsen
dc.subjectphase transitionen
dc.subjectmolecular dynamicsen
dc.titleMolecular Dynamics Simulation on Formation of Icosahedron and Coalescence of Pt Nanoclustersen
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