کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9594661 | 1507975 | 2005 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio surface reaction energetics of H2X (XÂ =Â O or S) on Si(0Â 0Â 1)-(2Â ÃÂ 1)
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
First principles pseudopotential calculations within a simple dynamically constrained scheme have been performed to investigate the surface mediated reaction of 0.5 monolayer H2X (XÂ =Â O or S) with the Si(0Â 0Â 1)-(2Â ÃÂ 1) surface. H2S is found to adsorb with a partial dissociation, and H2O adsorbs molecularly followed by a partial dissociation. For both molecules two fully dissociated structures are discussed: a symmetric chain-like structure where the Si(0Â 0Â 1)-(2Â ÃÂ 1) dimer is broken and a H-Si-X-Si-H formation takes place; and an interstitial structure where the Si(0Â 0Â 1)-(2Â ÃÂ 1) dimer is intact but the species X is situated in one of the dimer back-bonds. A comparison of the classical migration barrier rate and a semi-classical barrier tunnelling model is also discussed and it is found that for the dissociation of both molecules, proton tunnelling is dominant even at room temperature.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 584, Issues 2â3, 20 June 2005, Pages 161-168
Journal: Surface Science - Volume 584, Issues 2â3, 20 June 2005, Pages 161-168
نویسندگان
R.D. Smardon, G.P. Srivastava,