2003/12/31 by Yanting Wang, S. Teitel, Christoph Dellago · 1 citation
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:10.1016/j.cplett.2004.06.139
published as Chem. Phys. Lett. 394, 257 (2004) · 4 pages, 4 figures - replaced with final published version
openalex publication_date 2004/07/30 · arxiv created 2004/08/12 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We use molecular dynamics simulations to study the melting of gold icosahedral clusters of a few thousand atoms. We pay particular attention to the behavior of surface atoms, and to the equilibrium shape of the cluster. We find that although the surface of the cluster remains ordered up to the melting Tm, the increasing mobility of vertex and edge atoms significantly soften the surface structure, leading to inter- and intra-layer diffusion, and shrinking of the average facet size, so that the average shape of the cluster is nearly spherical at melting.