First-principles study of the electronic structures of icosahedral Ti N(N = 13,19,43,55) clusters

Shan Ying Wang, Jing Zhi Yu, Hiroshi Mizuseki, Jia An Yan, Yoshiyuki Kawazoe, Chong Yu Wang

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49 Citations (Scopus)


A real-space first-principles density functional for molecules (DMoI) based on density functional theory with the GGA was employed for studying the electronic structures of the icosahedral, hexagonal close-packed, and fcc close-packed TiN clusters. The icosahedral structures were found to be favorable in energy except for Ti43. The atomic cells showed complex expanding or shrinking behaviors with increase of cluster size. The bonding between the different atomic shells was found to be more important for the binding property of icosahedral structure.

Original languageEnglish
Pages (from-to)8463-8468
Number of pages6
JournalJournal of Chemical Physics
Issue number18
Publication statusPublished - 2004 May 8

ASJC Scopus subject areas

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

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