Electron localization and the transition from adiabatic to nonadiabatic charge transport in organic conductors

摘要: This tutorial review describes an atomistic simulation approach to studies of dynamics charge transport in π-conjugated molecular or polymer based materials. The approach, which is termed electron–lattice dynamics, on the Ehrenfest theorem and includes nonadiabatic processes. equations motion for both electrons nuclei are solved simultaneously using a Runge–Kutta method. We show that ideal systems without disorder thermal fluctuations electronic coupling between constituent elements electron can be described as adiabatic polaron drift process. In presence caused by, e.g., phenyl ring torsions along poly(paraphenylene vinylene) chain, there extensive variations chain results hopping transport.