Charge transfer and polymer phases in AC60 (A=K, Rb, Cs) fullerides

Alexander V. Nikolaev, Kosmas Prassides, Karl H. Michel

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)

Abstract

Starting from a microscopic model of interactions in A + C-60 crystals, where A+ is an alkali metal ion and C-60 the molecular ion, we present a theory of the phase transitions from the orientationally disordered Fm3m structure to polymer and dimer phases. The electronic charge transfer is accounted for by the t1u molecular orbitals of C-60. The resulting Coulomb interactions between neighboring C-60 and between C-60 and the sublattice of alkali metal ions lead to new orientation dependent potentials which have to be added to the intermolecular pair potential and to the crystal field. By studying the orientation dependence of the crystal field and the molecular field, we find that, in comparison with the phase transition Fm3m→Pa3 known from C60-fullerite, additional channels to a Pmnn structure with subsequent polymerization and dimerization are opened. We study the symmetry of the low temperature phases and compare with experimental results. The present work comprises an extension of the formalism of rotator functions to molecular orbitals.

Original languageEnglish
Pages (from-to)4912-4923
Number of pages12
JournalJournal of Chemical Physics
Volume108
Issue number12
DOIs
Publication statusPublished - 1998 Mar 22
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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