Surface structures and electronic properties of hypophosphite, H2PO2-, molecularly adsorbed on Ni(111) and Cu(111) surfaces were investigated using B3LYP density functional theory. Geometry and orientation of H2PO2- were fully optimized on the metal clusters and six and four stable structures were obtained on Ni(111) and Cu(111) surfaces, respectively. The most stable structures were that H2PO2- is absorbed with its two P-O bonds in faced to the substrate surface and with 0 atoms in bridge sites. The adsorption energy was more larger on the Ni surface than on the Cu surface. The results of the...
