Molecular cluster theory of CO chemisorption on a nickel(100) surface |
| |
| Authors: | D.E Ellis E.J Baerends Hirohiko Adachi F.W Averill |
| |
| Affiliation: | 1. Scheikundig Laboratorium der Vrije Universiteit, Amsterdam, The Netherlands;11. Materials Research Center, Northwestern University, Evanston, Illinois 60201, USA |
| |
| Abstract: | Self-consistent Hartree-Fock-Slater molecular cluster models for the chemisorption of carbon monoxide on a (100) transition metal surface are presented. Energy levels and charge distribution for the CO: Ni5 cluster in C4v symmetry are obtained, and the variation of binding energies with height of the CO molecule above the surface of nickel is studied in detail. Comparison is made with experimental binding energy spectra and with the multiple-scattering results of Batra and Bagus. The redistribution in energy of free-atom valence levels is studied by means of local-densities-of-states diagrams. |
| |
| Keywords: | Author to whom requests for reprints should be made. |
| 本文献已被 ScienceDirect 等数据库收录！ |
