Electron transport through dipyrimidinyl-diphenyl diblock molecular wire: protonation effect

Details Electron transport through dipyrimidinyl-diphenyl diblock molecular wire: protonation effect Electron transport through dipyrimidinyl-diphenyl diblock molecular wire: protonation effect

2006-11-26

arxiv.org/abs/cond-mat/0611650v1

Science in China Series B: Chemistry, 51, 1159 (2008)

Physics

Condensed Matter

Materials Science

17 pages, 8 figures

Scientific paper

10.1007/s11426-008-0134-0

Recently, rectifying direction inversion has been observed in dipyrimidinyl-diphenyl (PMPH) diblock molecular wire [J. Am. Chem. Soc. (2005) 127, 10456], and a protonation mechanism was suggested to explain this interesting phenomena. In this paper, we study the protonation effect on transport properties of PMPH molecule by first principles calculations. No significant rectification is found for the pristine diblock molecular wire. Protonation leads to conductance enhancement and rectification. However, for all considered junctions with rectifying effect, the preferential current directions are samely from dipyrimidinyl side to diphenyl side. Effect of molecule-electrode anchoring geometry is studied, and it is not responsible for the discrepancy between experiment and theory.

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