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

• 来源期刊: 中国科学B辑（英文版）
• 年，卷（期）: 2008,（12）
• 页码范围: 1159-1165
• 页数: 7页
• 语种: 英文
• DOI: 10.1007/s11426-008-0134-0

摘要

Diblock oligomers are widely used in molecular electronics. Based on fully self-consistent nonequilib-rium 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 protona-tion of the PMPH molecule are studied. Protonation leads to both conductance and rectification en-hancements. 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 rectifica-tion inversion.