Electronic structure of CO adsorbed on a Cu (111) surface analyzed with molecular cluster models
Yazarlar (2)
Jan Paul
| Makale Türü | Özgün Makale (Uluslararası alan indekslerindeki dergilerde yayınlanan tam makale) | ||
| Dergi Adı | Physical Review B | ||
| Dergi ISSN | 0163-1829 | ||
| Makale Dili | – | Basım Tarihi | 10-1982 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 15-10-1982 |
| Cilt / Sayı / Sayfa | 26 / 8 / 4073–0 | DOI | 10.1103/PhysRevB.26.4073 |
| Makale Linki | https://journals.aps.org/prb/abstract/10.1103/PhysRevB.26.4073 | ||
| UAK Araştırma Alanları |
Dedektör Teknolojisi
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| Özet |
| Using the self-consistent Hartree-Fock-Slater model we have calculated the electronic structure for various Cu x (CO) y clusters symbolizing not only CO bound to" on-top" and" bridge" sites but also some lateral CO-CO interaction on a Cu (111) surface. By comparison with experimental photoemission data we are able to reproduce the observed energies of the occupied CO 4 σ, 1 π, and 5 σ orbitals as well as the partly occupied 2 π orbital. In our model we assume CO to be adsorbed on" top" sites for coverages less than⊖= 0.33 [(3× 3) R 30] and on both top and bridge sites for⊖> 0.33. The experimentally observed peak of intensity at the Fermi edge which increases with coverage above 0.33 is in our model explained by the occupation of CO orbitals of the b 1 and b 2 symmetry types, ie," π" orbitals, degenerate for top positions (C 3 v), split by the change to bridge positions (C 2 v). Our results further indicate that the … |
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BM Sürdürülebilir Kalkınma Amaçları
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| Google Scholar | 28 |