摘要
利用弹性散射格林函数方法,研究了低聚次苯基乙炔分子器件的电输运性质,并分析了水环境对分子器件电输运性质的影响.计算结果表明氢键作用降低了分子器件的导电特性.氢键作用主要是降低了分子内π电子的离域性,从而改变了分子结的电子输运特性.
Basing on first - principles and elastic scattering Green＇ s function theory, we study the electronic transport property of oligomeric phenylene ethynylene molecular devices. The effect of water molecules on the electronic transport property of the molecular devices is mainly analyzed. Numerical results show that the hydrogen bonding between the molecule and water reduces the charge transfer ability of the molecular devices. The main reason is that the hydrogen bonding decreases the delocalization of π electrons in the molecule.
出处
《山东师范大学学报（自然科学版）》
CAS
2008年第3期69-70,73,共3页
Journal of Shandong Normal University(Natural Science)
基金
山东自然科学基金资助项目(Z2007A02)
关键词
氢键
电输运性质
分子器件
Hydrogen bonding
electronic transport property
moleeuar devices
