并苯分子电输运性质的第一性原理研究

First-principles Calculation of Electronic Transport in Acene Molecular Junction

利用第一性原理计算方法和非平衡格林函数理论,系统地研究了苯、并二苯、并三苯分子长度的改变以及氨基与分子之间连接位置的改变对分子电输运性质的影响.结果发现,分子的电导率不仅与分子的长度有关,而且还与氨基和分子之间连接位置密切相关.

Based on first-principles calculations and nonequilibrium Green＇ s function, the electronic transport properties of benzene, naphthalene and anthracene are investigated. The effects of the change on molecular length and the different position of amino group connection with the phenyl rings on the electronic transport are discussed. Numerical results show that the conductivity depends not only on the number of aromatic rings in the molecule, but also on the position of amino groups on the rings.