Thiophene thiol on the Au(111) surface: Size-dependent adsorption study

Chiranjib Majumder, Hiroshi Mizuseki, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

24 Citations (Scopus)

Abstract

The adsorption of thiol terminated thiophene derivative molecules on the Au(111) surface was investigated using density functional theory with the generalized gradient approximation for exchange correlation energy. Thus, the Au(111) surface was modeled by a finite-size cluster and periodic slab model. The results show that the absorption geometry strongly depends on the surface models as well as the local electronic environment of the terminal sulfur atom.

Original languageEnglish
Pages (from-to)9809-9813
Number of pages5
JournalJournal of Chemical Physics
Volume118
Issue number21
DOIs
Publication statusPublished - 2003 Jun 1

ASJC Scopus subject areas

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

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