Molecular and crystal structure of the AC60 (A = K, Rb) dimer phase

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Abstract

Quantum chemical calculations, x-ray structural analysis and thermodynamic stability considerations are presented for the dimer phase of AC60. The relative stability of dimer and polymer phases was evaluated from thermodynamic data and critically compared to the results of quantum chemical calculations. The AM1 optimized geometry results in a high quality of Rietveld but the spatial distribution of excess charge of the dimer anion has no significant effect on the structural refinement.

Original languageEnglish
Pages (from-to)1893-1896
Number of pages4
JournalJournal of Physics and Chemistry of Solids
Volume58
Issue number11
DOIs
Publication statusPublished - Nov 1997

Keywords

  • Dimer
  • Fullerene
  • Phase transition
  • Structure

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

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