College of Physics and Electronics, Shandong Normal University, Jinan 250014, People's Republic of China.
J Phys Condens Matter. 2010 Aug 18;22(32):325102. doi: 10.1088/0953-8984/22/32/325102. Epub 2010 Jul 7.
A systematic first-principles study on conductance-voltage characteristics of bi-(quasi)oligo(phenylene ethynylene)-monothiol molecular junctions reported by Wu et al (2008 Nat. Nanotechnol. 3 569) is presented. The so-called ortho- and para-conformations of the bimolecular junction are considered. Our calculation indicates that the bimolecular junction prefers to take the ortho-conformation because of its lower energy. The simulation supports the experimental findings that aromatic coupling between two molecules is strong enough to induce the formation of molecular junctions. By comparing with experimental results, structure parameters for a probable bimolecular junction are determined. The underlying mechanism for formation of the bimolecular junction and its electron transport is discussed.
吴等人（2008 年《自然-纳米技术》3 569 页）报道了双（准）-寡聚（苯乙炔）-单硫醇分子结的电导-电压特性的系统第一性原理研究。考虑了双分子结的所谓邻位和对位构象。我们的计算表明，由于能量较低，双分子结更倾向于采取邻位构象。模拟结果支持了实验发现，即两个分子之间的芳族偶联足以诱导分子结的形成。通过与实验结果进行比较，确定了可能的双分子结的结构参数。讨论了双分子结的形成及其电子输运的内在机制。
