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
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد دانش مواد (عمومی)
پیش نمایش صفحه اول مقاله
Relaxation and electronic states of Au(100), (110) and (111) surfaces
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
نویسندگان
, , , , , , ,