碳原子线的电子传输特性

Characteristics of eletronic transmission for carbon atom chains

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.