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Characteristics of Electronic Transmission on Au Electrode-Compressed C20 Fullerene-Au Electrode Systems
Shen Haijun*
Author NameAffiliationE-mail
Shen Haijun* School of Aeronautics and AstronauticsNanjing University of Aeronautics & AstronauticsNanjing 210016 Shj@nuaa.edu.cn 
Abstract:
The geometry,electronic structure and electronic transmission of Au electrode-compressed C20 fullerene Au electrode systems are investigated systemically,and some interesting results are obtained by use of molecular dynamics,Extend Hückel method of the first principle,and Green's function based method. The analytical results show that,due to intervention of Au electrodes,the electronic structure of compressed C20 fullerene is changed significantly,the coalescent between C20 fullerene and Au electrodes is intervenient of covalent bond and electrovalent bond,and the compressed C20 fullerenes are better conductors of electricity than those uncompressed or slightly compressed ones. The methods and the relative conclusions are beneficial to go further deep into electronic transmission of carbon fullerenes.
Key words:  C20 fullerene,Molecular dynamics,Extend Hückel method,Green's function,Electronic structure,Electronic transmission
FundProject:
压缩变形对C20富勒烯分子电子传输特性的影响
沈海军*
摘要:
分别采用分子动力学方法与扩展的Hückel方法分析了双Au电极作用下,未变形以及压缩量为10%、 20%的C20富勒烯分子的几何构形与电子结构;采用扩展的Hückel方法与格林函数方法计算了三种Au电极-压缩C20分子-Au电极体系的导电性.研究结果表明, C20分子与Au电极之间的"接触"改变了C20分子的电子结构; C20分子与Au电极之间的结合既有共价键的成分,又有离子键的成分,跟Au电极对C20分子的压缩量紧密相关;压缩的C20分子具有更好的导电性能.
关键词:  C20富勒烯分子  分子动力学  Hückel方法  格林函数  电子结构  电子传输
DOI:10.1088/1674-0068/17/6/717-721
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