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.© 2009 American Chemical Society.
CITATION STYLE
Jiang, D. E., Nobusada, K., Luo, W., & Whetten, R. L. (2009). Thiolated gold nanowires: Metallic versus semiconducting. ACS Nano, 3(8), 2351–2357. https://doi.org/10.1021/nn900498c
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