کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5364879 1388321 2009 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Ruthenium adsorption and diffusion on the GaN(0 0 0 1) surface
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Ruthenium adsorption and diffusion on the GaN(0 0 0 1) surface
چکیده انگلیسی

We report first principles calculations to analyze the ruthenium adsorption and diffusion on GaN(0 0 0 1) surface in a 2×2geometry. The calculations were performed using the generalized gradient approximation (GGA) with ultrasoft pseudopotential within the density functional theory (DFT). The surface is modeled using the repeated slabs approach. To study the most favorable ruthenium adsorption model we considered T1, T4 and H3 special sites. We find that the most energetically favorable structure corresponds to the Ru- T4 model or the ruthenium adatom located at the T4 site, while the ruthenium adsorption on top of a gallium atom (T1 position) is totally unfavorable. The ruthenium diffusion on surface shows an energy barrier of 0.612 eV. The resultant reconstruction of the ruthenium adsorption on GaN(0 0 0 1)- 2×2 surface presents a lateral relaxation of some hundredth of Å in the most stable site. The comparison of the density of states and band structure of the GaN(0 0 0 1) surface without ruthenium adatom and with ruthenium adatom is analyzed in detail.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 255, Issue 6, 1 January 2009, Pages 3837-3842
نویسندگان
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