کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5424084 1395813 2009 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Theoretical study of the structures of MgO(1 0 0)-supported Au clusters
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Theoretical study of the structures of MgO(1 0 0)-supported Au clusters
چکیده انگلیسی
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(1 0 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(1 0 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(1 0 0) surface possess an ordered layered fcc epitaxial structure.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 603, Issue 6, 15 March 2009, Pages 881-886
نویسندگان
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