中文摘要：

与连续剧和 parrallel 配置在二 Au (111 ) 表面之间夹的 oligoacenes 的电子运输性质是由使用的 investigeted 一充分前後一致非，平衡格林的功能方法与密度结合了功能的计算。有在低偏爱电压的两个都夹的配置的 oligoacenes 的传导性主要是的这理论结果表演用传播山峰的尾巴决定了从最高使不安占据分子轨道。当分子的长度增加时，有连续配置的 oligoacenes 的零偏爱的电压传导力 G (0 ) 也不跟随 Magoga 的指数的法律也不显示甚至奇怪的摆动效果，当 monotonically 与平行配置夹的 oligoacenes 的 G (0 ) 增加时。精力差距，费密水平的排列，和使不安的分子的 orbitals 的空间分发的减小被用来自我一致地通过 oligoacenes 探索运输机制。

英文摘要：

The electronic transport properties of oligoacenes sandwiched between two Au（111） surfaces with serial and parrallel configurations were investigeted by using a fully self-consistent nonequilibrium Green＇s function method combined with density functional calculations. This theoretical results show that the conductivity of oligoacenes with both sandwiched configurations at low bias voltage is mainly determined by the tail of the transmission peak from the perturbed highest occupied molecular orbital. When the molecular length increases, the zero-bias voltage conductance G（0） of oligoacenes with serial configuration neither follows Magoga＇s exponential law nor displays the even-odd oscillation effect, while the G（O） of the oligoacenes sandwiched with parallel configuration monotonically increases. The reduction of energy gaps, the alignment of the Fermi level, and the spatial distribution of the perturbed molecular orbitals are used to self-consistently explore the transport mechanism through oligoacenes.