Growth behaviors and electronic structures of Na and Cu nanoclusters: The role of sp-d hybridization

Masahiro Itoh, Vijay Kumar, Yoshiyuki Kawazoe

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

Ab initio calculations of the atomic and electronic structures of Cu N and NaN (N = 2 - 22) clusters show similar growth behaviors. These can be characterized into 3 regimes: planar, layered and 3D structures. Atomic structures lead to anomalies in the even-odd alternation behavior of the second order energy difference for N = 16 and 17 in both Cu N and NaN. The effects of sp-d hybridization on the atomic and electronic structures of CuN clusters are discussed.

Original languageEnglish
Pages (from-to)2421-2426
Number of pages6
JournalInternational Journal of Modern Physics B
Volume19
Issue number15-17
DOIs
Publication statusPublished - 2005 Jul 10

Keywords

  • Ab initio calculations
  • Na and Cu clusters
  • sp-d hybridization

ASJC Scopus subject areas

  • Statistical and Nonlinear Physics
  • Condensed Matter Physics

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