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Protonation effects on electron transport through diblock molecular junctions: A theoretical study

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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.

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Authors and Affiliations

  1. Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, 230026, China

    ZhenYu Li, Jing Huang, QunXiang Li & JinLong Yang

  2. Department of Chemistry and Biochemistry, University of Maryland, College Park, 20742, USA

    ZhenYu Li

Authors
  1. ZhenYu Li
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  2. Jing Huang
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  3. QunXiang Li
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  4. JinLong Yang
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Correspondence to JinLong Yang.

Additional information

Supported by the National Natural Science Foundation of China (Grant Nos. 10674121, 20773112, and 20533030), National Key Basic Research Program (Grant No. 2006CB922004), Science and Technological Fund of Anhui Province for Outstanding Youth (Grant No. 08040106833), the Chinese Academy of Sciences, the USTC-HP HPC Project, SCCAS and Shanghai Supercomputer Center

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Li, Z., Huang, J., Li, Q. et al. Protonation effects on electron transport through diblock molecular junctions: A theoretical study. Sci. China Ser. B-Chem. 51, 1159–1165 (2008). https://doi.org/10.1007/s11426-008-0134-0

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  • DOI: https://doi.org/10.1007/s11426-008-0134-0

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