کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
68905 48525 2006 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Computer simulation study of self-diffusion in Pd(1 1 1) surface
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی کاتالیزور
پیش نمایش صفحه اول مقاله
Computer simulation study of self-diffusion in Pd(1 1 1) surface
چکیده انگلیسی

Both the formation energies and the intra- and inter-layer activation energies of self-diffusion of a single vacancy in the first five planes of Pd(1 1 1) surface have been investigated by means of molecular dynamics (MD) in conjunction with the semi-empirical many-body potential of the modified analytical embedded-atom method (MAEAM). The results show that the effect of the surface on the vacancy is only down to the fourth layer. It is easier for a single vacancy to form and to migrate in the first layer. Furthermore, the vacancy in the second layer is favorable to migrate to the first layer. This is in agreement with the experimental results that the first layer has the highest concentration of the vacancy.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Catalysis A: Chemical - Volume 258, Issues 1–2, 2 October 2006, Pages 341–345
نویسندگان
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