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- W2010019628 abstract "We have studied the metal-molecule interface linkage effects of metal-molecule-metal systems by first principles method, which is based on density functional theory (DFT) and nonequilibrium Green's functions (NEGF) to calculate the electron transport of open metal-molecule-metal systems. Metal electrodes are described through 3-D atomic model instead of a non-atomic (like Jellium model) description. Several open systems are constructed, optimized and simulated. Sulphur atom (S) and cyano-group (CN) are employed to connect Au electrodes and molecule borazine/benzene. The density of states (DOS) and the transmission functions (TF) of constructed systems are investigated. Results show that DOS of the systems are affected little but transmission properties a lot by terminal groups CN and S. The peaks in the TF mismatch with those in DOS and the mismatch resulting from terminal group CN is larger than it from terminal atom S. Calculated transmission functions show that the systems with terminal group CN present better conductance at lower bias and this effect is much more significant in the borazine systems than that in the benzene systems." @default.
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- W2010019628 date "2005-08-01" @default.
- W2010019628 modified "2023-10-18" @default.
- W2010019628 title "INFLUENCE OF ELECTRODE–MOLECULE INTERFACE ON ELECTRON TRANSPORT" @default.
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- W2010019628 doi "https://doi.org/10.1142/s0219581x05003607" @default.
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