کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5395435 | 1392238 | 2011 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A theoretical study for the influence of coverage on Li, Na and K adsorption on Co(0Â 0Â 0Â 1)
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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: A theoretical study for the influence of coverage on Li, Na and K adsorption on Co(0Â 0Â 0Â 1) A theoretical study for the influence of coverage on Li, Na and K adsorption on Co(0Â 0Â 0Â 1)](/preview/png/5395435.png)
چکیده انگلیسی
Periodic density-functional theory calculations of Li, Na and K adsorbed on Co(0Â 0Â 0Â 1) have been performed up to the coverage of 0.5Â ML. Calculated results indicate that top, bridge and hollow sites are degenerated with almost identical adsorption energies for all considered cases. The adsorption energies, optimized structures, work function and electron charge density changes are discussed. We have also studied the possibility of substitutional adsorption and the results are compared with that on-surface adsorption, in particular for the p(2Â ÃÂ 2) overlayer.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 963, Issue 1, January 2011, Pages 125-129
Journal: Computational and Theoretical Chemistry - Volume 963, Issue 1, January 2011, Pages 125-129
نویسندگان
S.H. Ma, Z.Y. Jiao, T.X. Wang,