Absolute total energy of small copper clusters in an all-electron mixed-basis approach with the generalized-gradient approximation

Keiichiro Shiga, Kaoru Ohno, Yoshiyuki Kawazoe, Rong Tang Fu, Yutaka Maruyama

研究成果: Article査読

2 被引用数 (Scopus)

抄録

In order to investigate the absolute value for the total and exchange-correlation energies of small transition metal clusters, an all-electron mixed-basis approach with the generalized gradient approximation (Perdew-Wang's GGA-1) is applied for the first time to small Cu clusters. We find that the GGA significantly deepens (2.57-2.59 a.u. per atom) both the total and exchange-correlation energies obtained with the local density approximation. A better agreement is obtained with experiments for the binding energy of Cu2 when the spin-dependent calculation is used for an isolated Cu atom.

本文言語English
ページ(範囲)980-983
ページ数4
ジャーナルJournal of Materials Research
14
3
DOI
出版ステータスPublished - 1999 1 1

ASJC Scopus subject areas

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

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