Abstract
Surface deformations induced by methylthiolate adsorption on the (111) faces of Au and Cu are investigated by means of state of the art DFT slab calculations. We find that a significant surface rearrangement takes place when the molecules are adsorbed. Surface deformations are found to be larger for Au than for Cu and the magnitude of the deformations depends on both the coverage and the site of adsorption. Methanethiol adsorption on both Cu(111) and Au(111) [1] is stronger for partial than for full coverage.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 536-540 |
| Number of pages | 5 |
| Journal | Revista Mexicana de Fisica |
| Volume | 50 |
| Issue number | 5 |
| State | Published - Oct 2004 |
All Science Journal Classification (ASJC) codes
- General Physics and Astronomy
Keywords
- Adsorbates on surfaces
- Chemisorption/physisorption
- Density functional calculations
- Organic self-assembled monolayers
- Total energy and cohesive energy calculations