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Two component doping of fullerene-cubane cocrystals

Research output: Contribution to journalJournal article

Published

Journal publication date1/12/2009
Journalphysica status solidi (b)
Journal number11-12
Volume246
Number of pages4
Pages2618-2621
Original languageEnglish

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.

Bibliographic note

23rd Winterschool on Electronic Properties of Novel Materials, Kirchberg, GERMANY, MAR 14, 2009