  Since the discovery of the TTF-TCNQ charge transfer complex as the first
metallic material composed of molecules, many other molecular metals were
reported. It was however only recently that the first metal-free
single-component organic metal was characterized by Kobayashi et al. Although
the measured properties of a poorly crystalline sample clearly showed metallic
behavior, the crystal structure itself could not be solved, so that the
conduction mechanism in this material is still unknown. Here, we present the
results of theoretical crystal structure prediction calculations for the TED
molecule, accompanied by electronic DOS and band structure calculations which
indicate band transport.
