Ab-initio study of hyperfine structure of M7 (M = Li, Na, K, Cu and Ag) clusters, using all-electron mixed-basis method

Mohammad Saeed Bahramy, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

Within density functional theory, the geometrical properties and the hyperfine structure of 7-atom clusters, 7Li, 23Na 7, 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 a″2″ 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.

Original languageEnglish
Pages (from-to)1883-1885
Number of pages3
JournalMaterials Transactions
Volume48
Issue number7
DOIs
Publication statusPublished - 2007 Jul

Keywords

  • All-electron mixed-basis method
  • Hyperfine parameters
  • Metal clusters
  • Spin distribution

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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