Magnetic and electronic properties of the nickel clusters Ni(n) (n <= 30)

TitleMagnetic and electronic properties of the nickel clusters Ni(n) (n <= 30)
Publication TypeJournal Article
Year of Publication2011
AuthorsSong W, Lu WC, Wang CZ, Ho KM
Journal TitleComputational and Theoretical Chemistry
Volume978
Pages41-46
Date Published12
Type of ArticleArticle
ISBN Number2210-271X
Accession NumberWOS:000298121600006
Keywordsaffinities, au-20, co, electron, fe, Ionization potentials, magnetic properties, molecular-dynamics, nickel clusters, sc, stability, TI
Abstract

The magnetic property and electronic properties such as ionization potentials and electron affinities of the Ni(n) (n <= 30) neutral and ionic clusters have been studied using the density functional theory calculations with the PBE exchange-correlation energy functional. The variations of the calculated magnetic and ionization potential behaviors of the neutral Ni(n) (n <= 30) clusters are in good agreement with the experimental data. The tendency of the calculated electron affinity is generally consistent with but has small deviations from the experimental results. (C) 2011 Published by Elsevier B.V.

DOI10.1016/j.comptc.2011.09.028
Alternate JournalComput. Theor. Chem.