期刊
JOURNAL OF CHEMICAL PHYSICS
卷 145, 期 24, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4972867
关键词
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资金
- National Natural Science Foundation of China [61621061, 61271050, 61671021]
- MOST of China [2013CB933404]
- National Key Research and Development Program [2016YFA0201901]
- European Research Council (QUEST project)
- AMBER [12/RC/2278]
The atomic structure and electronic transport properties of Cu-metalated carbyne are investigated by using the non-equilibrium Green's function formalism combined with density functional theory. Our calculations show that the incorporation of Cu atom in carbyne improves its robustness against Peierls distortion, thus to make Cu-metalated carbyne behave as a one-dimensional metal. When a finite Cu-metalated carbyne chain is connected to two (111)-oriented platinum electrodes, nearly linear current-voltage characteristics are obtained for both the atop and adatom binding sites. This is due to the efficient electronic coupling between the Cu-metalated carbyne chain and the Pt electrodes, demonstrating the promising applications of Cu-metalated carbyne chains as molecular wires in future electronic devices. Published by AIP Publishing.
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