C60 Fullerene (Ih Symmetry).
The fullerite allotrope of carbon, C60, has been of
considerable interest because of possible
chemical and biological applications and
because of the superconductivity at 33K in its alkali-doped
The use of Gaussian basis set in GDS/DFT has the advantage
since all electronic properties are directly
expressed in terms of local
This facilitates a tight-binding interpretation
and is useful for extracting parameters for model
studies of superconducting mechanism.
The structure of Ih C60 can be described by two
parameters, the short carbon-carbon bond distance R1 and the
longer bond R2.
Electronic structural properties of C60 has been studied by several
authors (e.g., Shirley and Louie, 1992) using
plane-waves with pseudo potential approximation,
and more recently by ourselves using GDS/DFT including all electrons
(PRB, Vol. 52, 2348 (1995)).
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