The geometry structures of undoped

and Cl doped oligothiophene(containing 6 thiophene rings) are optimized using density functional theory(DFT) at the B3LYP/6-31G(d) level as implemented in GAUSSIAN 03 program.The interactions between the dopant Cl and the skeleton carbon atoms are analyzed according to the calculated results of geometries

frontier orbitals

and the atomic charges.This work reflects a real doped oligothiophene system

which reduces the limitation of neglecting the dopant by traditional treatm...