抄録
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.
| 本文言語 | English |
|---|---|
| ページ（範囲） | 9809-9813 |
| ページ数 | 5 |
| ジャーナル | Journal of Chemical Physics |
| 巻 | 118 |
| 号 | 21 |
| DOI | |
| 出版ステータス | Published - 2003 6月 1 |
ASJC Scopus subject areas
- 物理学および天文学（全般）
- 物理化学および理論化学