Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
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TY - JOUR
T1 - Two component doping of fullerene-cubane cocrystals
AU - Kurti, Jeno
AU - Koltai, Janos
AU - Zolyomi, Viktor
AU - Pekker, Sandor
N1 - 23rd Winterschool on Electronic Properties of Novel Materials, Kirchberg, GERMANY, MAR 14, 2009
PY - 2009/12/1
Y1 - 2009/12/1
N2 - 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.
AB - 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.
U2 - 10.1002/pssb.200982332
DO - 10.1002/pssb.200982332
M3 - Journal article
VL - 246
SP - 2618
EP - 2621
JO - physica status solidi (b)
JF - physica status solidi (b)
SN - 0370-1972
IS - 11-12
ER -