“School of Nano-Sciences”
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| Paper IPM / Nano-Sciences / 11751 |
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n this paper, the effect of metal contacts on electronic properties of Thiophen bithiol based molecular wires is investigated. The molecular wires are modeled with atomic metal-thiophen-metal complexes, which are constructed by sandwiching the thiophen bithiol between Au, Cu, Cu3Au electrodes. The thiophen bithiol is connected to the metal surface via sulfur atom, which plays an important role in this system. The terminal sulfur is located at different positions of metal surface. The Transmission and density of states of metal-molecule-metal structures are investigated using the self-consistent Density Functional Theory and the
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