Local densities of states in small Ni clusters

Autor: G. Dalmai, R. Hoogewijs, Joost Vennik
Rok vydání: 1980
Předmět:
Zdroj: Physica Status Solidi (a). 59:461-468
ISSN: 1521-396X
0031-8965
DOI: 10.1002/pssa.2210590207
Popis: A molecular SCF-Xα-SW analysis is made of the local densities of valence states (LDS) in a series of small nickel clusters. The LDS at the central atom site on the protruding edge of a Ni8 cluster in the configuration of a stepped Ni(100) surface is compared with the corresponding result for a Ni9 cluster modelling a flat surface. Adsorption of Na on Ni8 as well as on Ni4 and Ni5 clusters is investigated. The change of the adatom LDS upon Na(2s) core hole creation in the latter two clusters is studied and the results are related to those obtained from the excited-atom extra-atomic screening model. Des calculs SCF-Xα-SW des densites locales d'etats electroniques de valence (LDS) ont ete faits pour une serie de petits aggregats de nickel. La LDS sur l'atome central d'une arěte d'un aggregat de 8 atomes de nickel (Ni8) representant une surface Ni(100) a marches a ete comparee aux resultats obtenus pour un aggregat de 9 atomes de nickel representant une surface plane. L'adsorption du sodium sur des aggregats comprenant 8, 4 et 5 atomes de nickel a ete etudiee. Le changement de la LDS par creation d'un trou de coeur Na(2s) dans les aggregats a 4 et 5 atomes a ete calcule et compare aux resultats obtenus a partir du modele de l'atome excite.
Databáze: OpenAIRE
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