Theoretical study of the alkyl derivative C_(37)H_(50)N_4O_4 molecule for use as a stable molecular rectifier: geometric and electronic structures

摘要

The realization of a molecular device with a unimolecular rectifying function is one of the most important requirements in nanotechnology. In the present study, the geometric and electronic structure of the alkyl derivative molecule C_(37)H_(50)N_4O_4 has been investigated theoretically using ab initio quantum mechanical calculations. This molecule has a donor-spacer-acceptor structure, and is a leading candidate for the creation of a molecular rectifying device. The results suggest that in donor-acceptor molecular complexes such as this, while the lowest unoccupied orbital is concentrated around the acceptor sub-unit, the highest occupied molecular orbital is localized on the donor sub-unit. The approximate potential differences for an optimized PNX molecule have been estimated to be 2.683 eV at the B3L YP/6-311g++(d,p) level of theory.