@article{ ISI:000272904100048,
author = {Kürti, J and Koltai, J and Zólyomi, V and Pekker, S},
title = {Two component doping of fullerene-cubane cocrystals},
journal = {Physica Status Solidi B-Basic Solid State Physics},
year = {2009},
volume = {246},
number = {11-12, Sp. Iss. SI},
pages = {2618-2621},
month = {DEC},
abstract = {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.
   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},
keywords = {DFT ; DOS ; Fullerene ; Cubane},
doi = {10.1002/pssb.200982332},
issn = {0370-1972},
unique-ID = {ISI:000272904100048},
}