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

The structure of carbon adsorbed on Ir{100} has been studied using low ener gy electron diffraction and density functional theory. Carbon forms a c(2 x 2) overlayer and occupies the fourfold hollow site. The R-factor for the b est-fit structure is 0.175. The "clock" reconstruction present in other fee (100) surfaces has not been observed. Excellent agreement between the low energy electron diffraction and density functional theory results is observ ed which demonstrates the usefulness of this combined approach for determin ing surface structures. (C) 2001 Elsevier Science B.V. All rights reserved.