期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 11, 期 7, 页码 2611-2617出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.0c00357
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资金
- National Natural Science Foundation of China [51671114, U1806219]
- Special Funding in the Project of the Taishan Scholar Construction Engineering
- China Scholarship Council [CSC201906220106]
- MOE, Singapore [R-256-000-615-114, R-265-000-691-114]
Scientists have been trying to synthesize ring-shaped pure carbon molecules for a half century. A breakthrough was made recently, and cyclo[18]carbon (C-18) was produced successfully by bonding an 18-atom ring of carbon. Because of its potential application in molecular devices, it is natural and timely to study the transport behaviors of C-18. Here we report the electron transport properties of the C-18-ring connected to various electrodes, including 1D carbon chain, 2D graphene, and 3D silver electrodes, using density-functional theory combined with the nonequilibrium Green's function technique. Diverse transport behaviors are found for the C-18 molecular devices, including an Ohmic characteristic, a quasi Schottky feature, and a current-limiting function. The origin and mechanism of unique nonlinear I-V characteristics are investigated by the transmission pathway, transmission spectra, density of states, and molecular frontier orbital theory. This study provides a theoretical guide for exploring the next-generation molecular devices based on this newcomer to the family of carbon allotropes.
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