Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5424084 | Surface Science | 2009 | 6 Pages |
Abstract
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(1Â 0Â 0) surface. Based on a potential energy surface (PES) fitted to the first-principle calculations, an effective approach was derived to model the Au-MgO(1Â 0Â 0) 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(1Â 0Â 0) surface possess an ordered layered fcc epitaxial structure.
Related Topics
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Authors
Daojian Cheng, Jianhui Lan, Wenchuan Wang, Dapeng Cao,