title: Thiolated gold nanowires: metallic versus semiconducting.
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.
authors: Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA. jiangd@ornl.gov
authors: De-en
authors: DE
authors: Jiang
authors: Katsuyuki
authors: K
authors: Nobusada
authors: Weidong
authors: W
authors: Luo
authors: Robert L
authors: RL
authors: Whetten