Diffusion and vibration of CO molecules adsorbed on a Cu(100) surface: A periodic density functional theory study

摘要

Through density functional theory (DFT) employing two different generalized gradient approximations (GGAs), the potential energy surface (PES) describing the diffusion and vibration of CO molecules adsorbed on a Cu(100) surface, was calculated using a slab representation of the surface. Considerable effort was made to reduce the calculational error. A careful testing of all computational parameters indicates that it was possible to converge results to within ±30 meV of the DFT GGA limits for the CO/Cu(100) system.