Theory of H Bonding and Vibration on Pt(111)

Linearized Augmented Plane Wave calculations of the structural energies of a H-monolayer adsorbed on a Pt(111) film predict a fcc site, an H-Pt bond length of 1.86 angstrom, a symmetric stretch vibration frequency of 166meV, and an asymmetric stretch frequency of 114meV. The symmetric stretch is predicted to be weakly dipole active, with an effective charge of 0.054e per unit cell.