Investigation of the H–Cu and Cu–Cu bonds in hydrogenated Cu Original Research Article

The pure and hydrogenated copper system CuHn (n=0, 0.25, 0.50, 0.75 and 1) has been investigated using LCAO-DFT. The average H–Cu (Cu–Cu) bonding interaction increases (decreases) with n whilst concurrent orbital-resolved studies of the H–Cu interactions showed that the (non-)directional H–Cu bonds become more (less) bonding. This preference for directional bonds is reflected in the Cu–Cu interactions. CuH0.25 is shown to have an unusually localized electronic structure compared to the more hydrogenated systems, and the origins of this structure are discussed.