Reconstruction of Molecular Orbital Densities from Photoemission Data

Abstract

Electron Comings and Goings Advances in computational chemistry have enabled remarkably detailed calculations of electrons' spatial arrangements in complex molecules. Experimental confirmation of these orbital geometries remains challenging, however, particularly for molecules bound in thin layers to underlying surfaces—a morphology of increasing interest in organic semiconductor development. Puschnig et al. (p. 702 , published online 10 September) mapped the trajectories of photoelectrons emitted from polycyclic aromatic molecules deposited on copper and extracted spatial profiles of the orbitals from which these electrons emerged. The method of analysis takes advantage of the straightforward Fourier relation between position and momentum and complements orbital imaging techniques based on scanning tunneling microscopy.