کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5424773 | 1395835 | 2009 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Initial adsorption of O2 on Si(1Â 0Â 0): Non-adiabaticity originating both from a discrete and a continuous set of electronic excitations
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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: Initial adsorption of O2 on Si(1Â 0Â 0): Non-adiabaticity originating both from a discrete and a continuous set of electronic excitations Initial adsorption of O2 on Si(1Â 0Â 0): Non-adiabaticity originating both from a discrete and a continuous set of electronic excitations](/preview/png/5424773.png)
چکیده انگلیسی
The initial adsorption of O2 on Si(1Â 0Â 0) is investigated by density-functional theory calculations. The potential energy surface shows strong corrugations which can be interpreted as precursor states, however, there are also large areas where adsorption proceeds without a barrier. Furthermore, the initial sticking probability as a function of translational energy using first-principles molecular dynamics is calculated. The result is in disagreement with measurements of sticking probability which vary from high-low-high values as the translational energy of the oxygen molecules increase. A simple non-adiabatic model is put-forth that explains not only the measured sticking probability, but also have a novel interpretation of the increased sticking probability owing to tensile stress. The model deals with non-adiabatic effects originating both from a discrete and continuous set of electronic excitations. The implications are general and can be applied to other systems.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 603, Issue 1, 1 January 2009, Pages 173-177
Journal: Surface Science - Volume 603, Issue 1, 1 January 2009, Pages 173-177
نویسندگان
A. Hellman,