Interactions of a conjugated molecular diode with small metal clusters of Cu, Ag, and Au: First-principles calculations

Chiranjib Majumder, Tina Briere, Hiroshi Mizuseki, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

38 Citations (Scopus)

Abstract

Electronic structure calculations were performed for a molecular diode connected with group 11 metal clusters (Cun, Agn, and Aun). One and three metal atoms were used as model systems to study the interactions between the molecule and metal atoms. It was found that while the inclusion of Au scarcely affects the unoccupied molecular orbitals, the effect is more pronounced in the cases of Cu and Ag.

Original languageEnglish
Pages (from-to)7669-7675
Number of pages7
JournalJournal of Chemical Physics
Volume117
Issue number16
DOIs
Publication statusPublished - 2002 Oct 22

ASJC Scopus subject areas

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

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