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• W2026922765 abstract "Diblock oligomers are widely used in molecular electronics. Based on fully self-consistent nonequilibrium Green’s function method and density functional theory, we study the electron transport properties of the molecular junction with a dipyrimidinyl-diphenyl (PMPH) diblock molecule sandwiched between two gold electrodes. Effects of different kinds of molecule-electrode anchoring geometry and protonation of the PMPH molecule are studied. Protonation leads to both conductance and rectification enhancements. However, the experimentally observed rectifying direction inversion is not found in our calculation. The preferential current direction is always from the pyrimidinyl to the phenyl side. Our calculations indicate that the protonation of the molecular wire is not the only reason of the rectification inversion." @default.
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• W2026922765 date "2008-12-01" @default.
• W2026922765 modified "2023-09-26" @default.
• W2026922765 title "Protonation effects on electron transport through diblock molecular junctions: A theoretical study" @default.
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• W2026922765 doi "https://doi.org/10.1007/s11426-008-0134-0" @default.
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