The electronic structure of donor-bridge-acceptor : density functional theory calculations

Abstract EN

Aviram-Ratner model was used to designing donor-nanobridge-acceptor D-NB-A molecular electronic system.

Geometrical parameters and energies for the D-NB-A molecular system were investigated by the three parameters Lee-Yang-Parr density functional theory B3LYP/DFT Calculations.

The LUMO-HOMO energy gap for the D-NB-A showed that the substituents adding to the phenyl ring lead to a new electronic material and the D-NB-A molecular system has a suitable small energy gap.

The results showed that the new D-NB-A molecular system is more reactive in charge transfer processes compared with it is components (donor and acceptor).