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

Elina Sälli, Jukka Pekka Jalkanen, Kari Laasonen, Lauri Halonen*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

10 Citations (Scopus)

Abstract

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 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.

Original languageEnglish
Pages (from-to)1271-1282
Number of pages12
JournalMOLECULAR PHYSICS
Volume105
Issue number9
DOIs
Publication statusPublished - May 2007
MoE publication typeA1 Journal article-refereed

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