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An ab initio study of the interaction of atomic hydrogen with cluster models simulating the (100) and (110) silver surfaces |
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| Authors: | JA Garrido F Illas JM Ricart J Rubio |
| Institution: | Departament de Química Física, Facultat de Química de Barcelona, Universitat de Barcelona, Avda. Diagonal 647, 08028 Barcelona Spain;Departament de Físico Química Aplicada, Facultat de Farmacia, Universitat de Barcelona, Avda. Diagonal s/n, 08028 Barcelona Spain;Departament de Química Física, Facultat de Química de Tarragona, Universitat de Barcelona, Pça Imperial Tarraco s/n, 43005 Tarragona Spain |
| Abstract: | Ab initio calculations have been carried out for the interactions of atomic hydrogen with Ag5 cluster models, simulating the adsorption on the one-fold and four-fold sites of the (100) and (110) silver surfaces. It is found that one-layer cluster models lead to unreasonable results as a consequence of their high instability. Chemisorption on the one-fold site is found to be the preferred one. This results is easily interpreted on the basis of symmetry properties of the higher occupied molecular orbitals. |
| Keywords: | To whom correspondence should be addressed |
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