Two component doping of fullerene-cubane cocrystals

J. Kürti, János Koltai, Viktor Zólyomi, S. Pekker

Research output: Contribution to journalArticle

1 Citation (Scopus)

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.

Original languageEnglish
Pages (from-to)2618-2621
Number of pages4
JournalPhysica Status Solidi (B) Basic Research
Volume246
Issue number11-12
DOIs
Publication statusPublished - Dec 2009

Fingerprint

Fullerenes
cubane
fullerenes
Alkalies
Doping (additives)
alkalies
Earth (planet)
Local density approximation
Atoms
Molecules
electronics
Band structure
Density functional theory
atoms
Charge transfer
molecules
voids
critical temperature
charge transfer
density functional theory

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Two component doping of fullerene-cubane cocrystals. / Kürti, J.; Koltai, János; Zólyomi, Viktor; Pekker, S.

In: Physica Status Solidi (B) Basic Research, Vol. 246, No. 11-12, 12.2009, p. 2618-2621.

Research output: Contribution to journalArticle

Kürti, J. ; Koltai, János ; Zólyomi, Viktor ; Pekker, S. / Two component doping of fullerene-cubane cocrystals. In: Physica Status Solidi (B) Basic Research. 2009 ; Vol. 246, No. 11-12. pp. 2618-2621.
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