分子器件电输运性能的比较研究
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摘要
从第一性原理出发,在几何结构优化的基础上,用弹性散射格林函数的方法对萘分子器件的电子结构及其电学性质进行了计算。计算结果表明,选择不同的官能团与分子结合组成不同的分子构型,会引起分子器件电子输运谱的很大变化,同时也对分子电流和电导等电输运性质产生明显的影响。
Based on the optimization of geometric construction from the first principle, the electronic structures of naphthalene molecule system and its electrical properties are investigated by the elastic scattering Green′s function method. The numerical results show that the electronic transport spectrum are influenced by the molecular configurations with different functional groups, so do the molecular current and conductance.
Based on the optimization of geometric construction from the first principle, the electronic structures of naphthalene molecule system and its electrical properties are investigated by the elastic scattering Green′s function method. The numerical results show that the electronic transport spectrum are influenced by the molecular configurations with different functional groups, so do the molecular current and conductance.
引文
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[3] NICHOLS R J,HAISS W,HIGGINS S J,et al.The experimental determination of the conductance of single molecules [J].Phys Chem Chem Phys ,2010,12:2801-2815.
[4]MART S,GRACE I,BRYCE M R,et al.Identifying diversity in nanoscal electrical break junction [J].J Am Chem Soc,2010,132:9157-9164.
[5]XUN W Y,RUI J L,ZONG L L,et al.Contact configuration dependence of conductance of 1,4-phenylene diisocyanide molecular junction[J].Chemical Physics Letters,2006,429:225-228.
[6] RUIJIN L,YUPING S.Study on the geometrical structure and the electronic properties of bis-(4-mercaptophenyl) -ether molecule device [J].Chinese Journal of Low Temperature Physics,2014,36(4):305-309.
[7] 刘然,包德亮,焦扬,等.1-4丁二硫醇分子器件电输运性质的力敏特向研究[J].物理学报,2014,63(6):330-337.
[8]刘瑞金.有机分子构型对其电学性质的影响[J].山东理工大学学报(自然科学版),2009,23(6):33-35.
[9] BECKE A D.Density-functional thermochemistry.Ⅲ.The role of exact exchange[J].J Chem Phys,1993,98 (7):5648-5652.