Effect of charge state on bonding in fulleride polymers
Department of Physics and Measurement Technology-IFM, Linköping University
S-581 83, Linköping, Sweden
Accepted: 17 February 1999
Single-bonded fulleride polymers of one-, two- and three-dimensional phases have been investigated theoretically using the Hückel model. Parameters for the sp3 hybridized carbon atoms forming the bonds have been found by fitting the energy spectrum and bond orders of the bonding atoms of a single-bonded dimer to the results of Valence Effective Hamiltonian calculations. Our calculations strongly support previous results and lead to the general conclusion that each electron added to stimulates the creation of one single bond to a neighbouring anion. Furthermore, despite the fact that the intermolecular bonds are formed between two sp3 hybridized carbon atoms, all the polymer phases exhibit extended states.
PACS: 71.20.Tx – Fullerenes and related materials; intercalation compounds / 31.15.Ct – Semi-empirical and empirical calculations (differential overlap, Hückel, PPP methods, etc.)
© EDP Sciences, 1999