Zbiri, M. (author), Johnson, M.R. (author), Kearley, G.J. (author), Mulder, F.M. (author) We investigate the effect of structural fluctuations on charge transfer integrals, overlap integrals, and site energies in a system of two stacked molecular 2,3,6,7,10,11-hexakishexyloxytriphenylene (HAT6), which is a model system for conducting devices in organic photocell applications. A density functional based computational study is reported...
journal article 2009