Second linear response code

The code that I've been working on for a while to compute excited state absorption spectra can be found here https://gitlab.com/plusxmartin/nwproj , the wiki page contains more details. This is work in progress. For more info please contact me

Germanium Fluorides

Our recent work on Germanium Fluoride nanocages was accepted by the Journal of the American Chemical Society. In this work, we studied with DFT a series of high-symmetry molecules with Formula GenFn, where n is between six and sixty. The molecules we studied show optical transparency or semi-transparency, electron delocalization, LUMO energies below -4 eV, and gaps in the range 1.6-3.2 eV. Although the formation energies are high, the fullerene-like systems have isomers with lower ground-state energies, where some Fluorine atoms are located inside the cages. So the fullerene below could undergo a transformation with F atoms preferring to be inside; but the barrier for such a transition should be very high.



 Ge60F60