电场对低聚呋喃的几何构型、电子结构和输运行为的影响  

Theoretical investigation on oligofurans under the interaction of the electric field

作　　者：叶原丰 张密林[1] 刘洪梅[2] 赵健伟[2] 

机构地区：[1]哈尔滨工程大学材料科学和化工学院,哈尔滨150001 [2]南京大学化学与化工学院,南京210008

出　　处：《原子与分子物理学报》2008年第1期6-12,共7页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(20503012,20435010);国家自然科学创新研究组科学基金(20521503)

摘　　要：采用密度泛函方法在6—31G^＊水平上，对一系列不同链长的低聚呋喃分子在外电场作用下的性质进行了理论计算研究。结果表明电场的引入提高了呋喃分子共轭性，电场的诱导使偶极增加，SCF能量降低和HOMO-LUMO能隙变窄．进一步通过硫原子将呋喃分子与金电极相连接，利用非平衡格林函数方法对其在0．0～2．0V偏压下电子输运特征进行了研究．讨论链长效应对这些性质的影响．A series of oligofurans with different chain lengths have been investigated theoretically with 6-31G^＊ basis sets at DFT level by considering the influence of the external electric field （EF）. Results demonstrate that the introduction of the external EF increases the conjugation and dipole moment of the molecules and decreases the SCF energy and HOMO-LUMO gap. Furthermore, the oligofuran molecules with sulfur atoms bridged between two gold electrodes was studied by Non-Equillbrium Green＇s function formalism, giving an insight into the physical understanding of electron transport through the model molecules.

关 键 词：密度泛函 呋喃 电场 电子输运 

分 类 号：O461[理学—电子物理学]