Thiolated gold nanowires: Metallic versus semiconducting

  • Jiang D
  • Nobusada K
  • Luo W
 et al. 
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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.

Author-supplied keywords

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

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  • De En Jiang

  • Katsuyuki Nobusada

  • Weidong Luo

  • Robert L. Whetten

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