Density functional study of x-ray Raman scattering from aromatic hydrocarbons and polyfluorene

Abstract

We present a computational method for studying local electronic structure of molecular materials in the framework of nonresonant inelastic x-ray scattering from inner-shell excitations. Our method enables a detailed analysis of the experimental spectrum and thus provides insight into the density, orientation, and the symmetries of the unoccupied electronic states. The method employs transition potential approximation within the density functional theory. We report results for a set of aromatic molecules and for aligned poly[9,9-bis(2-ethylhexyl)-fluorene-2,7-diyl]. Our results are found to be in good agreement with the experimental data in the near-edge region.