Organic probe molecule adsorption on extended Au(111) surface: a theoretical DFT study

N. U. Zhanpeisov, Hiroshi Fukumura

Research output: Contribution to journalArticle

Abstract

The cluster approach has been applied to mimic the interactions of probe trans-1,2-bis-(4-pyridyl) ethylene on a gold surface with the aim of discriminating the clean Au(111) surface from that containing pre-adsorbed Au ad-atoms. Our DFT calculations at the combined B3LYP/(6-31G*+Lanl2dz) level indicate that, by changing the adsorption condition, one may clearly predict the status of the gold surface which may or may not contain some artificial pre-adsorbed and highly dispersed gold ad-atoms. This conclusion is based on estimations of characteristic IR and Raman peaks assigned precisely to the distinct active sites on the Au(111) surface.

Original languageEnglish
Pages (from-to)5283-5292
Number of pages10
JournalResearch on Chemical Intermediates
Volume43
Issue number9
DOIs
Publication statusPublished - 2017 Sep 1

Keywords

  • Au(111) surface
  • BPE
  • DFT calculations
  • Raman spectroscopy

ASJC Scopus subject areas

  • Chemistry(all)

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