Theoretical investigations of structures and properties of Au and S substituted poly (2,3-di-(4'-hydroxyphenyl)-1,4-phenylene ethynyl) at different electric field intensities

摘要

Theoretical investigations on Au and S substituted poly (2,3-di-(4'-hydroxyphenyl)-1,4- phenylene ethynyl) as a molecular wire have been carried out by incorporating the external electric field (EF). The results demonstrate that both geometric and electronic structures of conjugated molecular wire are sensitive to EF. The Z component of the dipole moment and total dipole moment increases continuously since EF polarizes the molecule. Static EF modifies the frontline molecular orbitals and HLG. The I-V curve indicates the symmetrical trend respect to the original point.