分子线的电子结构研究

THE STUDY OF MOLECULAR WIRES' ELECTRONIC STRUCTURE

分子通过硫氢官能团可以很强地吸附于金表面上,从而可作为连接体用于纳米电子学中的分子器件.本文利用密度泛函理论计算了分子的电子结构,讨论了温度对分子结构的影响,并利用轨道的扩展情况讨论了分子电子结构对分子线电导的影响.

The thiol group can be attached to gold surfaces strongly and thus can be used as a bridge for molecular wires in nanoelectronics. By using density functional theory, we have calculated the electronic structure of the molecule, discussed the influence of the temperature on molecule structure. By using the extension of the molecule orbits, we also discussed the influence of molecular electronic structure on molecular wire conductance.