The structure of carbon adsorbed on Ir {100}: LEED I – V analysis and benchmarking of DFT

Abstract The structure of carbon adsorbed on Ir{1 0 0} has been studied using low energy electron diffraction and density functional theory. Carbon forms a c(2×2) overlayer and occupies the fourfold hollow site. The R -factor for the best-fit structure is 0.175. The “clock” reconstruction present in other fcc {1 0 0} surfaces has not been observed. Excellent agreement between the low energy electron diffraction and density functional theory results is observed which demonstrates the usefulness of this combined approach for determining surface structures.