کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5359857 | 1388253 | 2010 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Disulphide and metal sulphide formation on the reconstructed (0Â 0Â 1) surface of chalcopyrite: A DFT study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The bulk and (0Â 0Â 1) surface of chalcopyrite have been investigated using Plane Waves Density Functional calculations. The band structure and the optimized lattice parameters are in good agreement with previously published results. The relaxed S-terminated (0Â 0Â 1) surface led to the formation of disulphide, S22â, upon the reduction of Fe(III) to Fe(II). The relaxed M-terminated (0Â 0Â 1) surface led to the formation of metal sulphides and metal-metal bonds. The calculated Fe-Fe, Fe-Cu and Cu-Cu bond lengths are close to the typical bond distances found in the metal. Löwdin population analysis, density of states and electron localization function have been used to understand the electronic structure of the chalcopyrite surfaces. Implications to the chalcopyrite surface reactivity are briefly discussed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 257, Issue 4, 1 December 2010, Pages 1319-1324
Journal: Applied Surface Science - Volume 257, Issue 4, 1 December 2010, Pages 1319-1324
نویسندگان
Cláudio de Oliveira, Hélio Anderson Duarte,