Abstract
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 language | English (US) |
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Pages (from-to) | 2351-2357 |
Number of pages | 7 |
Journal | ACS Nano |
Volume | 3 |
Issue number | 8 |
DOIs | |
State | Published - Aug 25 2009 |
Externally published | Yes |
Keywords
- Band structure
- Density functional theory
- Gold nanowires
- Semiconducting
- Thiolate
ASJC Scopus subject areas
- General Materials Science
- General Engineering
- General Physics and Astronomy