F. Gobal

[ 1 ] - Theoretical Study of OH Adsorption on ‎PdxCu3-x (x = 0-3) Nano Clusters‎

   Adsorption of OH on the PdxCu3-x(x=0-3) small clusters is investigated by density functional theory calculations. It is found that OH adsorbs in three possible modes including on top, bridge and hollow sites while the structures where OH bridges between two atoms are the most stable structures. The Pd-Pd, Pd-Cu and Cu-Cu equilibrium distances for most of the systems...