The c(4 × 2) structure of short- and intermediate-chain length alkanethiolate monolayers on Au(111): A DFT study

Jian Guo Wang, Annabella Selloni

Research output: Contribution to journalArticle

54 Scopus citations

Abstract

We report on first principles density functional theory calculations for a new adatom + vacancy model (ad+va) of the c(4 × 2) structure of short- and intermediate-length alkanethiolate self-assembled monolayers (SAMs) on Au(111). This model includes the same structural motif, two thiolates bound to an Au adatom and a surface vacancy, that has been recently proposed for the low-coverage and (√3 × √3)R30° phases of short-chain alkanethiolate SAMs on Au(111). We show that the ad+va model is more stable than all available (V√ × √3)R30° one-chain models and can also satisfactorily describe the experimental scanning tunneling microscopy images of the c(4 × 2) phase.

Original languageEnglish (US)
Pages (from-to)12149-12151
Number of pages3
JournalJournal of Physical Chemistry C
Volume111
Issue number33
DOIs
StatePublished - Aug 23 2007

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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