| Numéro |
J. Phys. Colloques
Volume 38, Numéro C2, Juillet 1977
Conférence Internationale sur les Petites Particules et Amas Inorganiques / International Meeting on the Small Particles and Inorganic Clusters
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|---|---|---|
| Page(s) | C2-23 - C2-27 | |
| DOI | https://doi.org/10.1051/jphyscol:1977205 | |
Conférence Internationale sur les Petites Particules et Amas Inorganiques / International Meeting on the Small Particles and Inorganic Clusters
J. Phys. Colloques 38 (1977) C2-23-C2-27
DOI: 10.1051/jphyscol:1977205
Research Institute for Catalysis, Hokkaido University, Sapporo, 060 Japan
J. Phys. Colloques 38 (1977) C2-23-C2-27
DOI: 10.1051/jphyscol:1977205
EHMO CALCULATION FOR HYDROGEN ADSORPTION ON NI AND CU ATOM CLUSTERS
H. ITOHResearch Institute for Catalysis, Hokkaido University, Sapporo, 060 Japan
Abstract
The extended Hückel molecular orbital theory is applied to adsorption of atomic hydrogen on (111), (110) and (100) surfaces of Ni and Cu atom clusters containing up to ten atoms. The edge (or surface) effects play important roles in electronic populations of atoms in clusters and in adsorption energies. The edge atoms of clusters are the preferred sites for the H adatoms. From the orbital symmetry considerations, it is concluded that the edge Ni atoms compose active sites for a catalytic reaction but the edge Cu atoms do not.