Intermixed Adatom and Surface‐Bound Adsorbates in Regular Self‐Assembled Monolayers of Racemic 2‐Butanethiol on Au(111)

Runhai Ouyang, Jiawei Yan, Palle Skovhus Jensen, Erhad Ascic, Shiyu Gan, David Ackland Tanner, Bingwei Mao, Li Niu, Jingdong Zhang, Chunguang Tang, Noel S. Hush, Jeffrey R. Reimers, Jens Ulstrup

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

In situ scanning tunneling microscopy combined with density functional theory molecular dynamics simulations reveal a complex structure for the self‐assembled monolayer (SAM) of racemic 2‐butanethiol on Au(111) in aqueous solution. Six adsorbate molecules occupy a (10×√3)R30° cell organized as two RSAuSR adatom‐bound motifs plus two RS species bound directly to face‐centered‐cubic and hexagonally close‐packed sites. This is the first time that these competing head‐group arrangements have been observed in the same ordered SAM. Such unusual packing is favored as it facilitates SAMs with anomalously high coverage (30 %), much larger than that for enantiomerically resolved 2‐butanethiol or secondary‐branched butanethiol (25 %) and near that for linear‐chain 1‐butanethiol (33 %).
Original languageEnglish
JournalChemPhysChem
Volume16
Issue number5
Pages (from-to)928-932
Number of pages5
ISSN1439-4235
DOIs
Publication statusPublished - 2015

Keywords

  • Density functional theory
  • Dispersion
  • Scanning tunneling microscopy
  • Steric effects
  • Thiolate

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