Affiliation:
1. School of Chemistry and Material Science, Shanxi Normal University, Linfen 041004, P. R. China
Abstract
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.
Publisher
World Scientific Pub Co Pte Lt
Subject
Computational Theory and Mathematics,Physical and Theoretical Chemistry,Computer Science Applications