| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5424005 | Surface Science | 2009 | 6 Pages |
Adsorption of sulfur at the (1Â 0Â 0) surface of gold is analyzed with the help of the density functional theory (DFT). Potential energy surface for a single S atom at the Au(1Â 0Â 0) surface is computed and a simple analytical formula was found to reproduce the ab initio results to a good accuracy. Vibration frequencies of the adsorbed S atom are computed using the harmonic approximation and the contribution of zero-point motion to the adsorption energy is evaluated. The effects of surface Au atoms relaxation in the sulfur adsorption is analyzed. The interactions between S atoms adsorbed at the nearest and the next nearest equivalent adsorption sites are computed and used to define the effective Hamiltonian describing the interactions between the adsorbed sulfur atoms.
