کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5426013 1395872 2006 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Surface relaxation and surface stress of 4d transition metals
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Surface relaxation and surface stress of 4d transition metals
چکیده انگلیسی

Using the density functional theory formulated within the framework of the exact muffin-tin orbitals method, we present a systematic study of the top layer relaxation and surface stress of 4d transition metals. Our calculations predict layer contractions for most surfaces. We also find that the relaxations of the close packed surfaces decrease with increasing atomic number through the 4d series. We propose that the relaxation is mainly due to the reduction of the number of sp electrons in the surface layer relative to bulk. The surface stress is found to be very sensitive to the relaxation and, therefore, an accurate determination of the layer relaxation is necessary for obtaining reliable values for the surface stress. Comparing the top layer relaxations for the close packed surfaces, we see essential deviations between data derived in different ab initio calculations. At the same time, the overall trend for the present surface stress of 4d metals is in reasonable agreement with recent full-potential data.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 600, Issue 2, 15 January 2006, Pages 395-402
نویسندگان
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