碳原子线的电子传输特性  

Characteristics of eletronic transmission for carbon atom chains

作　　者：沈海军[1] 史有进[1] 

机构地区：[1]南京航空航天大学航空宇航学院,南京210016

出　　处：《原子与分子物理学报》2004年第2期280-284,共5页Journal of Atomic and Molecular Physics

基　　金：南京航空航天大学纳米开放与科研创新基金(03A01023)

摘　　要：单分子电子器件的电子传输特性是当前分子电子学领域研究的热点。本文采用第一原理的abinito法与格林函数方法,对Au电极 碳原子线 Au电极体系的电子结构以及电子传输等特性进行了分析,给出了C5、C10与C15原子线的电导 电压曲线与伏安曲线。研究结果表明:碳原子线与Au电极之间的"接触"(结合)既有共价键的成分,又有离子键的成分;碳原子线的电导率及伏安特性具有特殊的量子效应和尺寸效应。Investigation into Characteristics of electronic transmission for single molecule devices was becoming the highlight of molecular electronics. In this paper, by using ab inito method of the first principle and Green's-function method, the geometry, electronic structure and electronic transmission of Au electrode-carbon atom chains-Au electrode systems are investigated systemically, and conductance-voltage and current-voltage curves of C_5, C_(10) and C_(15) atom chains are given. It is shown that the coalescent between carbon atom chains and Au electrodes is intervenient of covalent bond and electrovalent bond, and the conductance and volt-ampere Characteristics present queer quantum and dimension effect. The methods and relative results in this paper are beneficial to go further deep into electronic transmission of carbon atom lines.

关 键 词：碳原子线 曲ab inito法 格林函数 电子结构 电子传输 

分 类 号：O561[理学—原子与分子物理]