Crystals [C₂₀]_n Intercalated with Metals

Abstract

Computer simulation by DFT‐PBE method of different structures of olygomers (C₂₀)_n (n≤8) with two types of covalent bonds (α and β) between monomers, their exo‐complexes with atoms Li, Na, Cu, Ag, Mg, Ca, Zn, Sr, Cd, Al, Sc Y, In, Ti, Zr, V, their endo‐complexes with atoms Li, Be, and also mixed complexes was carried out. Geometrical parameters of unit cells of crystals which can be formed at accumulating of monomers numbers in olygomers with formation of quasi‐one‐ quasi‐two‐and quasi‐three‐dimensional crystals were calculated. Geometrical and electron structures of crystals [MC₂₀]_n at M=Ca, Sr, Zr were calculated by DFT‐PBE96/FLAPW approximation. It was shown that these crystals must be conductors with sufficiently high densities of orbital states close to Fermi level. It was predicted that electronic conductivity of crystals under consideration must by very high.

Keywords:

• Fullerene C₂₀
• intercalated crystals
• quantum‐chemistry methods: DFT‐PBE and DFT‐PBE96/FLAPW

Acknowledgments

The work carried out under support of the Grant of the Chemistry and Material Science Branch of Russian Academy of Science.

Notes

¹Note that corresponding olygomer of α‐type not existence. Two opposite bonds of central fullerene that take part in formation bonds with adjacent fullerenes are cleaved.