A dynamical study of the chemisorption of molecular hydrogen on the Cu(111) surface.

A. Forni, G. Wiesenekker, E.J. Baerends, G.F. Tantardini

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

Ab initio band structure calculations within a density functional formalism were performed to compute the binding energy curves for atomic hydrogen interacting with high-symmetry adsorption sites of the (111) surface of copper. For a two-layer slab of Cu atoms and H coverage equal to 0.25, the binding energies are 2.23, 3.12 and 3.24 eV, for on top, bridge and threefold sites, so the chemisorption of H
Original languageEnglish
Pages (from-to)7195-7207
JournalJournal of Physics. Condensed matter
Volume7
DOIs
Publication statusPublished - 1995

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