Melting of icosahedral gold nanoclusters from molecular dynamics simulations

2004/08/20 by Yanting Wang, S. Teitel, Christoph Dellago · 3 citations
Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Material Dynamics and Properties #Theoretical and Computational Physics #cond-mat.mtrl-sci #cond-mat.stat-mech #nanoparticles nucleation surface interactions

paper · pdf · doi:10.1063/1.1917756

published as J. Chem. Phys. 122, 214722 (2005) · 40 pages, 27 figures

arxiv created 2004/08/20 · openalex publication_date 2005/06/01 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

Molecular dynamics simulations show that gold clusters with about 600-3000 atoms crystallize into a Mackay icosahedron upon cooling from the liquid. A detailed surface analysis shows that the facets on the surface of the Mackay icosahedral gold clusters soften but do not premelt below the bulk melting temperature. This softening is found to be due to the increasing mobility of vertex and edge atoms with temperature, which leads to inter-layer and intra-layer diffusion, and a shrinkage of the average facet size, so that the average shape of the cluster is nearly spherical at melting.

Citations

• Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys
• Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms
• Molecular dynamics simulations at constant pressure and/or temperature
• Melting and equilibrium shape of icosahedral gold nanoparticles

Cited by

• Stress-Induced Structural Transformations in Au Nanocrystals
• Suppression of the rate of growth of dynamic heterogeneities and its relation to the local structure in a supercooled polydisperse liquid
• Cone algorithm [wikipedia]