Abstract
By using ab initio method and elastic scattering Green's function theory, the elec- tronic transport properties of symmetric tetraphenyl and non-symmetric diblock dipyrim- idinyldiphenyl molecules covalently bonded to two electrodes are investigated. The numer- ical results show that, the tetraphenyl molecule has better electronic conductivity than the diblock molecule. The latter exhibits pronounced rectification behavior. Those molecular orbitals of the tetraphenyl molecule delocalized into two gold electrodes simultaneously result in better electronic conductivity. However, the non-symmetric structure of the di- block molecule leads to the localization of molecular orbitals, which is a disadvantage to electronic transport.
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