Thiolated gold nanowires: Metallic versus semiconducting

De En Jiang, Katsuyuki Nobusada, Weidong Luo, Robert L. Whetten

Research output: Contribution to journalArticlepeer-review

52 Scopus citations


Tremendous research efforts have been spent on thiolated gold nanoparticles and self-assembled monolayers of thiolate (RS-) on gold, but thiolated gold nanowires have received almost no attention. Here we computationally design two such one-dimensional nanosystems by creating a linear chain of Au icosahedra, fused together by either vertex sharing or face sharing. Then neighboring Au icosahedra are bridged by five thiolate groups for the vertex-sharing model and three RS-Au-SR motifs for the face-sharing model. We show that the vertex-sharing thiolated gold nanowire can be made either semiconducting or metallic by tuning the charge, while the face-sharing one is always metallic. We explain this difference between the two nanowires by examining their band structures and invoking a previously proposed electron-count rule. Implications of our findings for previous experimentation of gold nanowires are discussed, and a potential way to make thiolated gold nanowires is proposed.

Original languageEnglish (US)
Pages (from-to)2351-2357
Number of pages7
JournalACS Nano
Issue number8
StatePublished - Aug 25 2009
Externally publishedYes


  • Band structure
  • Density functional theory
  • Gold nanowires
  • Semiconducting
  • Thiolate

ASJC Scopus subject areas

  • General Materials Science
  • General Engineering
  • General Physics and Astronomy


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