金属吸附苯乙烯分子电子输运的理论分析-theoretical analysis of electronic transport of metal adsorbed styrene molecules.docx

摘要性关系，而 Li/PPV 分子没有这样的关系，其电导的对数随着链长的变化出现了 振荡的关系。 关键词：整流；电子输运；负微分电阻；密度泛函理论；非平衡格林函数IIAbstractIn recent years, molecular electronics has aroused considerable interest. Nano electronic devices have provides a great potential for modern application of science. With the development of molecular electronics theory and experimental a lot of interesting phenomenon have been found. Those attractive properties offered by Nano-devices show the potential advantages of Nano scale structures, such as molecular rectification phenomenon, negative differential resistance (NDR) behavior and current switching, etc. Multifunctional molecular devices can greatly improve the integration density of molecular circuits in the future and have great application value in circuit elements, such as high-speed switches, high-frequency oscillators, amplifiers and logic. Multifunctional molecular must show NDR, rectification, and switch performances meanwhile. Although these behaviors have been observed in many devices (such as inorganic, organic, polymeric and molecular, Nano-composites and bio-molecular systems), but the reason for its origin is diverse and is under debate especially in polymeric and organic materials. Scholars try to control and explain these behaviors from various aspects in theoretical calculation (Reverse the molecular structure, Change the contact position, Use Different anchor, Gate voltage, Adsorb of small molecules, Incorporation of impurity atoms, Join the side group).In this paper, we investigated the electronic transport properties in Para-Phenylene-Vinylene (PPV) molecular that adsorb metal atom base on non-equilibrium Green’s function method combined with density functional theory.The main contents are as follows：We investigated the effect of electronic transport when single metal atom adsorbed on PPV molecular base on non-equilibrium Green’s function method combined with density functional theory. The results show that the phenomenon of charge transfer between the