کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5375594 | 1504299 | 2009 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Mechanisms for pyrrole adsorption on the Si(1Â 1Â 1)7Â ÃÂ 7 surface: A DFT cluster model 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: Mechanisms for pyrrole adsorption on the Si(1Â 1Â 1)7Â ÃÂ 7 surface: A DFT cluster model study Mechanisms for pyrrole adsorption on the Si(1Â 1Â 1)7Â ÃÂ 7 surface: A DFT cluster model study](/preview/png/5375594.png)
چکیده انگلیسی
The chemisorption and decomposition of pyrrole (C4H4NH) on the reconstructed Si(1 1 1)7 Ã 7 surface have been investigated by means of hybrid density functional B3LYP method in combination with the cluster model approach. Three chemisorption mechanisms, N-H dissociative adsorption, [4 + 2] cycloaddition, C-H and N-H dissociative adsorption of pyrrole onto a rest atom-adatom pair site, have been considered comparatively. It is shown that the dissociaton of C4H4NH occurs readily on either the adatom site (Sia) or the rest atom site (Sir), giving rise to C4H4N and H adspecies, and forming NadsPa and NadsPr products respectively. The calculations showed that the Cα adsorption process is barrierless and favorable over the N adsorption one. Through compare and analysis the three chemisorption mechanisms, N-H dissociative adsorption on a rest atom-adatom pair of the Si(1 1 1)7 Ã 7 surface is the most favorable, whereas C-H and N-H dissociative adsorption on a rest atom-adatom pair is the most difficult.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 359, Issues 1â3, 18 May 2009, Pages 21-26
Journal: Chemical Physics - Volume 359, Issues 1â3, 18 May 2009, Pages 21-26
نویسندگان
Xinyu Peng, Xueye Wang, Liming Liu, Yanling Wang, Yuanqiang Tan,