Two component doping of fullerene-cubane cocrystals

We present a first principles study of the electronic band structure of doped fullerene-cubane (C60C8H8) cocrystals using density functional theory at the local density approximation level. Three high symmetry orientations of the fullerene molecules were considered. The calculated electronic bands of the fullerene-cubane cocrystal are narrower than those of the pristine fullerene, indicating a possible higher superconducting critical temperature in the doped cocrystal. However, the charge transfer turned out to be incomplete thus acting in the opposite way. Different oxidation state of the fullerene molecules can be achieved by doping with various alkali (K, Na) and alkali earth (Ba, Ca) atoms. [GRAPHICS] Depiction Of the C60C8H8 cocrystal. The large green and orange orbs are the tetrahedral voids, which can in principle be filled with, for example, alkali or alkali earth atoms. (C) 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim