Geometry, vibrational frequencies, and ionization potentials for CO/Ni(100); explanation of the disappearance of the 5σ peak in PES

Autor:	William A. Goddard, Janet N. Allison
Rok vydání:	1981
Předmět:	Surface (mathematics) Chemistry Ionization Materials Chemistry Cluster (physics) Ab initio Geometry Surfaces and Interfaces Atomic physics Condensed Matter Physics Generalized valence bond Surfaces Coatings and Films
Zdroj:	Surface Science Letters. 110:L615-L618
ISSN:	0167-2584
DOI:	10.1016/0167-2584(81)90454-0
Popis:	Using a cluster of 14 Ni atoms to model a Ni(100) surface, we used ab initio methods [generalized valence bond (GVB)] to study CO chemisorbed at the on-top site. Reported are the optimum geometry, vibrational frequencies, and ionization potentials. We propose a new explanation for the two lowest levels of free CO (5σ and 1π) reducing to one level of chemisorbed CO.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5f86e3c31081eec5670ddd46a69318ee https://doi.org/10.1016/0167-2584(81)90454-0 Zobrazit plný text záznamu