原子与分子物理学报Issue(1)：62-66,5.DOI:10.3969/j.issn.1000-0364.2016.02.011
B80分子结电子输运的第一性原理研究
First-principles study of electron transport properties of B80 molecular junctions
摘要
Abstract
The electronic transport properties of molecular junctions constructed by a B 80 monomer and a B80 di-mer, respectively, are investigated by first principles calculations combined with a non -equilibrium Green ’ s function technique.It is found that , monomer B 80 acts as a very good conductor with an equilibrium conductance of 2.28G0(G0 =2e2/h:conductance quantum), while the dimer (B80)2 acts as an insulator due to the potential barrier formed at the interface between the two B 80 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 B 80 mole-cule by a C atom, its equilibrium conductance can be increased from 0.062G0 to 0.26G0.关键词
第一性原理/B80分子结/电子输运特性Key words
First-principles/B80 molecular junctions/Electronic transport properties分类
数理科学引用本文复制引用
赵高峰,郑小宏..B80分子结电子输运的第一性原理研究[J].原子与分子物理学报,2016,(1):62-66,5.基金项目
国家自然科学基金 （）
