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

Chiranjib Majumder; Hiroshi Mizuseki; Yoshiyuki Kawazoe

doi:10.1063/1.1560137

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

Chiranjib Majumder, Hiroshi Mizuseki, Yoshiyuki Kawazoe

New Industry Creation Hatchery Center (NICHe)

Research output: Contribution to journal › Article › peer-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 language	English
Pages (from-to)	9809-9813
Number of pages	5
Journal	Journal of Chemical Physics
Volume	118
Issue number	21
DOIs	https://doi.org/10.1063/1.1560137
Publication status	Published - 2003 Jun 1

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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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.",

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