期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 18, 期 2, 页码 792-800出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5cp06153a
关键词
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资金
- Research Foundation Flanders (FWO) [G021814N]
- Hercules Foundation
- Flemish Government (department EWI)
- UA
Gold nanocluster properties exhibit unique size-dependence. In this contribution, we employ reactive molecular dynamics simulations to calculate the size- and temperature-dependent surface energies, strain energies and atomic displacements for icosahedral, cuboctahedral, truncated octahedral and decahedral Au-nanoclusters. The calculations demonstrate that the surface energy decreases with increasing cluster size at 0 K but increases with size at higher temperatures. The calculated melting curves as a function of cluster size demonstrate the Gibbs-Thomson effect. Atomic displacements and strain are found to strongly depend on the cluster size and both are found to increase with increasing cluster size. These results are of importance for understanding the size-and temperature-dependent surface processes on gold nanoclusters.
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