کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1594771 | 1515672 | 2009 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Relaxation and electronic states of Au(100), (110) and (111) surfaces
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
دانش مواد (عمومی)
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Using a first-principles method based on density functional theory, we investigate the surface relaxation and electronic states of Au(100), (110) and (111) surfaces. The calculated results show that the relaxations of the (100) and (110) surfaces of the metal are inward relaxations. However, the Au(111) surface shows an ‘anomalous’ outward relaxation, although several previous theoretical studies have predicted inward relaxations that are contrary to the experimental measurements. Electronic densities of states and the respective charge density distribution along the ZZ-axis of the relaxed surfaces are analyzed, and the origin of inward and outward relaxation is discussed in detail.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Communications - Volume 149, Issues 37–38, October 2009, Pages 1561–1564
Journal: Solid State Communications - Volume 149, Issues 37–38, October 2009, Pages 1561–1564
نویسندگان
Li Guan, Xu Li, Qiang Li, Jianxin Guo, Litao Jin, Qingxun Zhao, Baoting Liu,