Abstract
The adsorption of thiol terminated thiophene derivative molecules on the Au(111) surface was investigated using density functional theory with the generalized gradient approximation for exchange correlation energy. Thus, the Au(111) surface was modeled by a finite-size cluster and periodic slab model. The results show that the absorption geometry strongly depends on the surface models as well as the local electronic environment of the terminal sulfur atom.
Original language | English |
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Pages (from-to) | 9809-9813 |
Number of pages | 5 |
Journal | Journal of Chemical Physics |
Volume | 118 |
Issue number | 21 |
DOIs | |
Publication status | Published - 2003 Jun 1 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry