کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1583543 1514893 2007 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First-principles study of Sn adsorption on Ni(1 0 0), (1 1 0) and (1 1 1) surfaces
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد دانش مواد (عمومی)
پیش نمایش صفحه اول مقاله
First-principles study of Sn adsorption on Ni(1 0 0), (1 1 0) and (1 1 1) surfaces
چکیده انگلیسی
We applied first-principles calculations to investigate the structural and electronic properties of the tin adsorption on Ni(1 0 0), (1 1 0) and (1 1 1) surfaces. Total energy calculations show that substitutional surface alloys in the outermost layer are preferable for all surfaces and the Ni(3×3)R300-Sn model has no stacking fault. The vacancy formation energy for (1 1 0) surface is the smallest, indicating that the Sn-Ni(1 1 0)c(2 × 2) surface alloy is energetically the most favorable. Main structural parameters from previous results were reproduced by our calculations. Rumpling magnitudes for all three surface alloys are in the order of (1 1 1) > (1 0 0) > (1 1 0), agreeing well with experiments. We also studied the density of states of clean surfaces and the most stable alloy surfaces for all three faces. It turns out that all the three substitutional surface alloys show similar character to each other and the obvious s-p hybridization effect was found around the Fermi level.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Materials Science and Engineering: A - Volumes 460–461, 15 July 2007, Pages 50-57
نویسندگان
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