Journal of Chemical Physics, Vol.106, No.24, 10230-10237, 1997
Symmetrized Density-Matrix Renormalization-Group Studies of the Properties of Low-Lying States of the Poly-Para-Phenylene System
We report the symmetrized density matrix renormalization group (DMRG) study of neutral and doped oligomers of poly-para-phenylene (PPP) system within an extended Hubbard model. Model parameters are determined by comparing the existing results for an interacting small system, We compute a number of properties in the ground state as well as in the one-photon, two-photon and triplet states to completely characterize these states. Bond-order studies show that the lowest two-photon state corresponds to a localized excitation while one-photon and triplet excitations are extended in nature. The bipolaronic state shows clear evidence for charge separation and disproportionation into two polarons. We find that the extended nature of one-photon and triplet states of the neutral system are very similar to those of the bipolaronic ground states.
Keywords:DETECTED MAGNETIC-RESONANCE;LIGHT-EMITTING-DIODES;POLY(PARA-PHENYLENE VINYLENE);PHOTOINDUCED ABSORPTION;CONDUCTING POLYMERS;CONJUGATED POLYMERS;GAP;POLY(P-PHENYLENEVINYLENE);BIPOLARONS;OLIGOMERS