Charge transport in columnar stacked triphenylenes: Effects of conformational fluctuations on charge transfer integrals and site energies

The unique feature of the Amsterdam density functional (ADF) theory program to use molecular orbitals as basis functions in electronic structure calculations, was exploited to calculate charge transfer integrals, spatial overlap integrals and site energies involved in hole transport in columnar stacked triphenylene derivatives. These parameters were obtained directly as the matrix elements of the Kohn-Sham Hamiltonian. The charge transfer integrals obtained in this way were found to differ significantly from values estimated form the energetic splitting between the HOMO and HOMO-1 in a dimer.