Structural and electronic properties of small copper clusters: a first principles study

Carlo Massobrio, Alfredo Pasquarello, Roberto Car

Research output: Contribution to journalArticle

88 Scopus citations

Abstract

Equilibrium geometries and electronic properties of neutral Cun (n = 2, 3, 4, 6, 8, 10) clusters are determined via first principles calculations which treat s and d electrons on an equal footing. Overall, we find ground state and local minimum structures similar to those of Nan. However, Cun clusters tend to prefer more compact arrangements. Electronic states with atomic s-character are strongly hybridized with d-states and located mostly at the band edges. Angular decomposition of the electronic wavefunctions in Cun clusters shows that their shell model character is significantly less pronounced than in Nan clusters.

Original languageEnglish (US)
Pages (from-to)215-221
Number of pages7
JournalChemical Physics Letters
Volume238
Issue number4-6
DOIs
StatePublished - Jun 2 1995
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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