کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5426039 1395873 2007 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
A multi-scale Monte Carlo study of oxide structures on the Cu(1 0 0) surface
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
A multi-scale Monte Carlo study of oxide structures on the Cu(1 0 0) surface
چکیده انگلیسی

We present a multi-scale Monte Carlo study of the oxidation of the Cu(1 0 0) surface based on the Bortz-Kalos-Lebowitz model with the equilibrium energetics obtained from ab initio calculations. The radial and island size distribution functions are examined and Cu-O structures are analyzed at different temperatures and coverages. We concentrate on the coverages of 0.3 monolayer O or less, with variable sub-monolayer coverages of Cu. The results show that even though the ab initio calculations yield a higher barrier for O than for Cu adatom diffusion on Cu(1 0 0), the stability of Cu structures causes the O adatoms to be more mobile on the Cu(1 0 0) surface than the Cu adatoms. We are able to reproduce the c(2 × 2)-O domains seen in the experiments. However, we give an alternative explanation based on the repulsive interactions of O that, on one hand, cause the local ordering and, on the other hand, prohibits large well-ordered domains. We also give interpretation on the formation of the (22×2)R45°-O reconstruction of Cu(1 0 0) above the O coverages of 0.3 monolayer based on the ab initio energetics.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 601, Issue 8, 15 April 2007, Pages 1813-1821
نویسندگان
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