Fullereneynes: a new family of porous fullerenes - Baughman, R.H.; Galvao, D.S.; Cui, C.; Wang, Y.; Tomanek, D. (Elsevier)
We propose a new family of C"n cage molecules which have the same highest possible symmetry of I"h and the same number of sp^2 carbon atoms as either C"6"0 or related larger fullerenes, but in addition contain sixty or more sp-bonded carbon atoms. The cages of these fullereneynes are porous, which should facilitate the reversible formation of endohedral compounds, as well as complexes in which dopants reside in the cluster shell. We determine the optimized geometries and formation energies of two prototypical examples, namely the C"1"2"0 and C"1"8"0 molecules, using a tight-binding Hamiltonian which has been applied successfully to large carbon clusters. The C"1"2"0 and C"1"8"0 fullereneynes are expected to be stable despite a binding energy which is about 1 eV per atom lower than for graphite. Moreover, the per atom binding energy dramatically increases with increasing size of fullereneynes containing equal number of sp^2 and sp carbon atoms and approaches a value which is only 0.2 eV/atom lower than for the C"6"0 fullerene.
http://linkinghub.elsevier.com/retrieve/pii/0009-2614(93)85598-I
Keywords: V; U