کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5426876 | 1395910 | 2006 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study on adsorption of thiophenethiolate molecule on Au(1 1 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: Theoretical study on adsorption of thiophenethiolate molecule on Au(1 1 1) surface Theoretical study on adsorption of thiophenethiolate molecule on Au(1 1 1) surface](/preview/png/5426876.png)
چکیده انگلیسی
We have theoretically studied the adsorption of a thiophenethiolate (C4H3S-S) molecule on the Au(1 1 1) surface by first-principles calculations. It is found that the bridge site is the most stable adsorption site with the adsorption energy of 1.02 eV. In the optimized adsorption geometry, the bond between the head S atom and the connected C atom in the tail thiophene molecule is tilted by 57.2° from the surface normal. In addition, the adsorption of thiophenethiolate induces large relaxations of the surface Au atoms around it. Furthermore, weak interactions between the S atom in the tail thiophene ring and the Au atoms also contribute to the adsorption on the Au surface.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 600, Issue 3, 1 February 2006, Pages 685-692
Journal: Surface Science - Volume 600, Issue 3, 1 February 2006, Pages 685-692
نویسندگان
Shin'ichi Higai, Jun Nara, Takahisa Ohno,