کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9594684 | 1395896 | 2005 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
LCAO study of the Cu(1Â 1Â 0)-p(2Â ÃÂ 1)O surface
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
Surface relaxation and reconstruction - آرامسازی و بازسازی سطحOxygen - اکسیژنChemisorption - جذب سطحی شیمیاییAngle resolved photoemission - زاویه عکس افزایش یافته استSemi-empirical models and model calculations - مدل های نیمه تجربی و محاسبات مدلCopper - مسSurface electronic phenomena - پدیده های الکترونیکی سطح
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: LCAO study of the Cu(1Â 1Â 0)-p(2Â ÃÂ 1)O surface LCAO study of the Cu(1Â 1Â 0)-p(2Â ÃÂ 1)O surface](/preview/png/9594684.png)
چکیده انگلیسی
We have performed semi-empirical LCAO calculations of the electronic structure of the Cu(1 1 0)-p(2 Ã 1)O surface. This has been done accounting for the Cu-Cu interactions by means of a recently proposed set of parameters, which give very good results for the bulk as well as for the surfaces of lowest Miller indices. Furthermore, the O-O interactions, which have been neglected in the preceding similar studies, have been taken into account. The resulting surface bands are in very good agreement with the overall set of the available experimental data. Several issues concerning the physical properties of this surface are addressed in the present paper: the changes induced on the clean surface bands by the adsorption and the reconstruction; the arrangement of the Cu and O atoms in the added rows; the position of the py antibonding band of the oxygen. In particular, we have found that the latter has an energy of â0.2 eV at the Y¯ point. This result confirms an experimental indication in the same direction previously reported by Courths et al. [R. Courths, S. Hüfner, P. Kemkes, G. Wiesen, Surf. Sci. 376 (1997) 43].
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 585, Issue 3, 10 July 2005, Pages 155-162
Journal: Surface Science - Volume 585, Issue 3, 10 July 2005, Pages 155-162
نویسندگان
Pietro Cortona, Christophe Sapet,