Ab initio quantum-chemical studies of halogen atoms and halogenide ions chemisorbed on a Cu(111) surface

Abstract

Chemisorption of halogen atoms and halogenide ions on model Cu 7 clusters has been investigated at the ab initio Hartree-Fock level using an all electron basis set for copper and electron core potentials (ECP) for halogen atoms. Equilibrium distances, binding energies, harmonic vibrational frequencies and local charges have been calculated. All atomic and ionic species on Cu(111) (except F and F −) are preferentially adsorbed in on-top position. Local negative charges on halogen atoms are in agreement with their electronegativity order.