氢键对分子器件电学特性的影响

Effect of hydrogen bond on the electronic propertiesof molecular devices

利用密度泛函理论和弹性散射格林函数方法,研究了被不同官能团取代后的联苯分子的电输运特性.计算结果表明,由于氢键的影响,使得分子的电子结构发生了变化,特别是对电子在分子结内的跃迁几率影响较大,从而直接影响了分子器件的伏安特性.

On the basis of density functional theory and elastic scattering Green＇s function theory, we have investigated the electronic transport properties of biphenyl molecule and its derivetives. The results show that the hydrogen bond have great influence to the molecular electronic structure, especially to the transmission spectra, and the I-V characteristics of the molecular device directly.