Hydrogen vibrations at transition metal surfaces.

Chemisorbed hydrogen has been studied on a variety of simple and composite transition metal surfaces using local density functional calculations. The goal of these studies is the elucidate trends and general principles in bond energies, atomic geometries, vibrational frequencies, and dynamic effective charges. The theoretical approach, based on the linear augmented plane wave method, will be reviewed. Results will be discussed for H in 2-, 3-, and 4-fold sites on W(001), Ru(0001), Cu(111), Pt(111), Rh(001), and the metal overlayer systems Cu-Ru(0001) and Ni-W(001). In most cases, all the harmonic vibrational modes were studied. Some anharmonic effects were examined.