کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5424778 | 1395835 | 2009 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Adsorption of molecular oxygen on the reconstructed β2(2 Ã 4)-GaAs(0 0 1) surface: A first-principles study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Adsorption of molecular oxygen on the reconstructed β2(2 Ã 4)-GaAs(0 0 1) surface: A first-principles study Adsorption of molecular oxygen on the reconstructed β2(2 Ã 4)-GaAs(0 0 1) surface: A first-principles study](/preview/png/5424778.png)
چکیده انگلیسی
In this work, first-principles modeling techniques are used to investigate the mechanism(s) of adsorption of molecular oxygen on the GaAs(0Â 0Â 1)-(2Â ÃÂ 4) surface. The reaction of adsorption was modeled using ab-initio molecular dynamics at constant temperature for two thermal regimes, i.e. 300Â K and 680Â K, respectively. The resulting adsorbate configurations were relaxed using density functional theory and the adsorption energies were subsequently computed. Our results suggest a dominant mechanism of adsorption described by molecular dissociation, followed by oxygen insertion in the Ga-As bonds, bridging Ga-O-As chemical bonds. The electronic properties of the clean reconstructed GaAs(0Â 0Â 1) surface and the ones obtained after O2 adsorption were computed. It is found that for the most stable adsorbate configuration, where oxygen is incorporated in a Ga-O-As unit, the associated density of electronic states is free of defect levels within the GaAs band gap region.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 603, Issue 1, 1 January 2009, Pages 203-208
Journal: Surface Science - Volume 603, Issue 1, 1 January 2009, Pages 203-208
نویسندگان
M. Scarrozza, G. Pourtois, M. Houssa, M. Caymax, M. Meuris, M.M. Heyns, A. Stesmans,