First principles study of gold adsorption and diffusion on graphite

We have carried out extensive ab initio calculations on the energetics of gold atoms deposited on graphite surfaces, using different geometries and approximations. We consistently find that gold adatoms easily diffuse over this surface with a diffusion barrier of 0.05 eV. The adsorption energy is found to be more difficult to quantify within density functional theory. Combining our calculations with experimental values, we can estimate this adsorption energy to be of order 0.45 eV.