苯基分子器件量子相干输运第一性原理研究  

First-principle investigation on the quantum interference of benzene based molecular device

作　　者：王博文[1] 李立本[1] 康大伟[1] 

机构地区：[1]河南科技大学物理工程学院,洛阳471023

出　　处：《原子与分子物理学报》2017年第3期499-502,共4页Journal of Atomic and Molecular Physics

摘　　要：分子器件在纳米尺度下,电子的相干性将对体系的电导产生重大影响.本文基于第一性原理计算研究了苯分子连接于一维金属电极下的电荷输运性质.发现一维金电极连接下,不同的连接方式(para与meta)体系下的电导将会有显著差别,而一维铂电极连接下,体系的电导差别不大.我们通过计算电极的能带,发现金电极与铂电极在费米面处的散射态数目有差别.当量子相干效应导致散射态局域化发生改变时,由于铂电极的通道数较多,电子依然可以通过扩展的通道输运,因此不同连接方式下的电导变化不明显.In the nanoscale of molecular devices, the interference of electrons play an important role in the conductance of the system. Based on the first principle calculation this work investigated the charge transport properties of benzene molecule connected with one dimensional metal electrodes. We found that the conductance of the device with one dimensional Au electrodes will have a prominent change at different coupling methods, but this kind of change is not obvious in the device with Pt electrodes. We found the numbers of scatter states in the Fermi energy is different for Au and Pt electrodes from the bands calculation. When quantum interference changes the localization of scattering states, electron is able to transport through the delocalized states because the tunneling states for Pt are more than Au, so the conductance at different coupling methods are not obvious.

关 键 词：分子器件 电荷输运 量子相干效应 局域化 

分 类 号：O411[理学—理论物理]