期刊
ACS NANO
卷 3, 期 8, 页码 2351-2357出版社
AMER CHEMICAL SOC
DOI: 10.1021/nn900498c
关键词
gold nanowires; thiolate; semiconducting; density functional theory; band structure
类别
资金
- Office of Basic Energy Sciences, U.S. Department of Energy [DE-ACOS-00OR22725]
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
- Ministry of Education, Culture, Sports, Science and Technology of Japan [18066019]
- Grants-in-Aid for Scientific Research [18066019] Funding Source: KAKEN
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.
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