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In conclusion, the prediction of the relative energies of carbon
clusters is a severe test of calculational accuracy because of the
widely different geometries and the presence of single, double, and
triple bonds. Current density functionals give very similar
structures but widely differing relative energies. DMC calculations
show that for
the fullerene is not the lowest energy
isomer. The lowest energy
structure is a sheet
structure, which is expected to be the smallest stable graphitic
fragment. The smallest energetically stable fullerenes are predicted
to be the highly strained
cluster of
symmetry and the spin polarized
state of the
cluster of
symmetry.
This prediction lends support to proposals that a
solid could be synthesised by surface deposition of
fullerenes. [162,163] Depending on its abundance,
this route may be either hampered or facilitated by the chemical
reactivity of the
fullerene.
© Paul Kent