Ab initio calculations predominantly on molecular clusters were used to compute the principal quantities pertaining to the transport of electrons in the hermatite bulk. Among other quantities, the electronic coupling matrix element and the reorganization energy were directly calculated. Thus, the findings were used to diagnose adiabatic versus nonadiabatic behavior, to predict the electron hopping activation energy and electron mobility, and to scrutinize the applicability of the small-polaron model to electron transport in hematite basal planes. Particular attention was paid to relationships between different methods of calculating the internal reorganization energy.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry