电场对分子线电子结构的影响

从第一性原理出发,利用密度泛函理论计算了分子2-氨基-5-硝基-1,4-二乙炔基-4-苯硫醇基苯与金原子团形成的分子线的电子结构,从轨道、能级及吸附电子三个方面讨论了电场对分子线电子结构的影响.该工作将有利于未来纳米电子学器件的设计.

The influence of electric field on electronic structure of molecule wires

In this article, the molecule (2-amino-5-nitro-1,4-diethyny-4-benzenethiol-benzene) is selected as the studied object. A molecule wire is formed through the thiol group chemically adsorbed on the two gold surfaces. Using first-principle, the geometry structure of the molecule system is optimized and the electronic structure of the system is obtained by the density functional theory. The electronic structure of the molecule will be influenced by the electric field, and the changes of the electronic structure will directly influence the processing of the charge transport in the molecule wires. We have discussed the changes of the electronic structure with the electric field. The results show that the changes of the electric field will have great influence both to the extending quality of the molecule orbits and the distributing of the energy levels. This work will be helpful for the design of the molecular electronic devices.