TY - JOUR
T1 - A dynamical study of the chemisorption of molecular hydrogen on the Cu(111) surface.
AU - Forni, A.
AU - Wiesenekker, G.
AU - Baerends, E.J.
AU - Tantardini, G.F.
PY - 1995
Y1 - 1995
N2 - 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
AB - 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
U2 - 10.1088/0953-8984/7/36/009
DO - 10.1088/0953-8984/7/36/009
M3 - Article
SN - 0953-8984
VL - 7
SP - 7195
EP - 7207
JO - Journal of Physics. Condensed matter
JF - Journal of Physics. Condensed matter
ER -