原子与分子物理学报2017，Vol.34Issue(3)：499-502,4.DOI:10.3969/j.issn.1000-0364.2017.03.020
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
王博文 1李立本 1康大伟1
作者信息
- 1. 河南科技大学物理工程学院, 洛阳 471023
- 折叠
摘要
Abstract
In the nanoscale of molecular devices, the interference of electrons plays an important role in the conductance of the system.Based on the first principles calculations this work investigated the charge transport properties of benzene molecule connected with one dimensional metal electrodes, and found that the conductance of the device with one dimensional Au electrodes has 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 are 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Key words
Molecular electronics/Charge transport/Quantum interference/Localization.分类
数理科学引用本文复制引用
王博文,李立本,康大伟..苯基分子器件量子相干输运第一性原理研究[J].原子与分子物理学报,2017,34(3):499-502,4.
