Periodic self-consistent density functional theory (DFT-GGA) calculations were used to study the adsorption of several atomic species, molecular species and molecular fragments on the Au(111) surface with a coverage of 1/4 monolayer (ML). Binding geometries, binding energies, and diffusion barriers were calculated for 27 species.
Furthermore, we calculated the surface deformation energy associated with the binding events. The binding strength for all the analyzed species can be ordered as follows: NH3
Revised: November 23, 2015 |
Published: September 1, 2014
Citation
Santiago-Rodriguez Y., J.A. Herron, M.C. Curet-Arana, and M. Mavrikakis. 2014.Atomic and Molecular Adsorption on Au(111).Surface Science 627. doi:10.1016/j.susc.2014.04.012