MATERIALS TRANSACTIONS
Online ISSN : 1347-5320
Print ISSN : 1345-9678
Ab-Initio Study of Hyperfine Structure of M7 (M=Li, Na, K, Cu and Ag) Clusters, Using All-Electron Mixed-Basis Method
Mohammad Saeed BahramyYoshiyuki Kawazoe
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2007 Volume 48 Issue 7 Pages 1883-1885

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Abstract

Within density functional theory, the geometrical properties and the hyperfine structure of 7-atom clusters, 7Li7, 23Na7, 39K7, 63Cu7 and 107Ag7 are investigated using the so-called all-electron mixed basis method. The calculations reveal that all the clusters have a pentagonal bipyramidal geometry with a D5h symmetry in which an unpaired electron occupies an a2′′ state. It turns out that, the unpaired electron in all the clusters is mostly distributed on the axial sites with a minor contributions at the pentagonal ring sites. The calculated spin distributions and the isotropic hyperfine parameters are in excellent agreement with the corresponding experimental data.

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© 2007 Society of Nano Science and Technology
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