Computational study of adsorption and the vibrational properties of water on the Cu(110) surface

Lauri Halonen (1) , Elina Sälli (2) , Jukka-Pekka Jalkanen (1) , Kari Laasonen (3)

1 Helsingin yliopisto = Helsingfors universitet = University of Helsinki
2 Laboratory of Physical Chemistry
3 University of Oulu

This work describes adsorption and internal vibrational motion of the water monomer on the Cu(110) surface. We have computed the vibrational wave numbers for the adsorbed water using anharmonic variational calculations previously been applied to the gas phase molecule. The three-dimensional potential energy surface for the vibrational motion of the water molecule has been computed using density functional theory (DFT) with periodic boundary conditions, generalized gradient approximation (GGA), plane wave basis sets and projector augmented wave (PAW) potentials as implemented in the Vienna ab initio simulation package (VASP). The data points on the potential energy surface have been fitted into an analytical model and the eigenvalues of the resulting Hamiltonian have been computed variationally.

Mots clés: Physical Sciences

Lauri Halonen, Elina Sälli, Jukka-Pekka Jalkanen, Kari Laasonen. Computational study of adsorption and the vibrational properties of water on the Cu(110) surface. Molecular Physics, 2007, 105 (09), pp.1271-1282. ⟨10.1080/00268970701420516⟩. ⟨hal-00513104⟩