Description:
I have constructed a full-dimensional potential energy surface (PES) for a H atom interacting with a Au(111) surface by fitting the analytic form of the Effective Medium Theory to density functional theory (DFT) energies. The fit used energies of the H-Au system with the Au atoms at their relaxed lattice positions as well as configurations with the Au atoms displaced from these positions. The procedure provides an accurate treatment for displacements of Au atoms and compares well to DFT energies for scattering of H atoms obtained from ab initio molecular dynamics (AIMD). In adiabatic molecu...