%0 Journal Article
%T B80分子结电子输运的第一性原理研究<br>The electronic transport properties of B80 molecular junctions: Frist-principles Study
%A 赵高峰
%A 郑小宏
%J 原子与分子物理学报
%D 2016
%X 我们采用第一性原理方法研究了由单个和两个B80分子构成的分子结的电子输运性质。研究发现，单个B80分子是一个很好的导体，平衡电导为2.28G0（G0为电导量子，2e^2/h ），而由两个B80分子构成的二聚体则是一个绝缘体，电导仅为0.062G0。进一步的研究发现，二聚体的导电性可以通过电子掺杂来显著提高，如通过在每一个B80分子中用C替换一个B，电导可以提高到0.26G0。<br>The electronic transport properties of molecular junctions constructed by a B80 monomer and a B80 dimer, respectively, are investigated by first principles calculations combined with a non-equilibrium Green’s function technique. It is found that, monomer B80 acts as a very good conductor with an equilibrium conductance of 2.28G0（G0=2e^2/h : conductance quantum）while the dimer (B80)2 acts as an insulator due to the potential barrier formed at the interface between the two B80 molecules. Our further study shows that, the conductivity of (B80)2 can be significantly enhanced by electron doping. For example, by replacing a B atom in each B80 molecule by a C atom, its equilibrium conductance can be increased from 0.062G0 to 0.26G0.
%K 第一性原理 B80分子结 电子输运特性&lt
%K br&gt
%K First principles B80 molecular junctions Electronic transport properties
%U http://jamp.ijournals.cn/jamp/ch/reader/view_abstract.aspx?file_no=14105&flag=1