期刊
SURFACE SCIENCE
卷 603, 期 6, 页码 881-886出版社
ELSEVIER
DOI: 10.1016/j.susc.2009.01.039
关键词
Au-MgO; Gold clusters; First-principle calculations; Monte Carlo simulation; Potential energy surface
资金
- FRS-FNRS
A theoretical method, which combines the first-principle calculations and a canonical Monte Carlo (CMC) simulation, was used to study the structures of Au clusters with sizes of 25-54 atoms supported on the MgO(100) surface. Based on a potential energy surface (PES) fitted to the first-principle calculations, an effective approach was derived to model the Au-MgO(100) interaction. The second moment approximation to the tight-binding potential (TB-SMA) was used to model the Au-Au interactions in the CMC simulation. It is found that the Au clusters with sizes of 25-54 atoms supported on the MgO(100) surface possess an ordered layered fcc epitaxial structure. (C) 2009 Elsevier B.V. All rights reserved.
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