کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5424439 | 1395824 | 2008 | 15 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Interaction of acetone with the Si(0Â 0Â 1) surface
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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: Interaction of acetone with the Si(0Â 0Â 1) surface Interaction of acetone with the Si(0Â 0Â 1) surface](/preview/png/5424439.png)
چکیده انگلیسی
The adsorption of acetone [(CH3)2CO] on the Si(0 0 1) surface has been investigated using density functional theory (DFT) and scanning tunneling microscopy (STM). Three distinct features have been observed in the experimental STM images - one single-dimer and two two-dimer wide features. We have considered 32 different possible adsorbate configurations corresponding to the [2 + 2] cycloaddition, dative bonded, α-Hydrogen cleavage, CH bond cleavage, methyl cleavage, cross-dimer bridging, O-dimer insertion, OH cleavage, alcohol-like, end-bridging and dimer-bridging structures. The optimised geometry, binding energy, and simulated filled- and empty-state STM images for each of these possible configurations are presented. These results have facilitated the identification of the three experimentally-observed acetone adsorbate structures.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 602, Issue 22, 15 November 2008, Pages 3484-3498
Journal: Surface Science - Volume 602, Issue 22, 15 November 2008, Pages 3484-3498
نویسندگان
S.A. Saraireh, P.V. Smith, M.W. Radny, S.R. Schofield, B.V. King,