Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5426876 | Surface Science | 2006 | 8 Pages |
Abstract
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.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Shin'ichi Higai, Jun Nara, Takahisa Ohno,