Phonon Overlaps: Polyacetylene, Polarons, and Molecular Size

Abstract

We provide a theory for the effects of polarons and phonons in mediating and suppressing the quantum tunneling of electrons into single molecules of conducting polymers, motivated by experiments on molecular quantum dots. The effects of both phonons and excitations of the polaron particle-in-a-box excitations are calculated. Using both the Su-Schrieffer-Heeger (SSH) model of polyacetylene and direct density-functional theory (DFT) calculations, we calculate the suppression of ground--state to ground--state transitions and the position and strength of the side-bands.