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Coordination-number defects and ring formulation of fullerenelike clusters produced by C60-C60 collision
PHYSICAL REVIEW B VOLUME 56, NUMBER 8,-0001,():
Defect structures of fullerenes and fullerenelike clusters produced by two C60 molecules colliding at different impact parameters and different collision directions in the energy range 50-600eV have been studied using a molecular-dynamics simulation method. The electronic structures around the defects are obtained using a self-consistent-field Hartree-Fock scheme. The results show that the numbers of coordination-number defects obey a magic rule, and the numbers of rings forming the closed cage structure of the fullerene or fullerenelike products can be well described by a modified formula deduced from Euler's theorem. The electronic structures around the defects are substantially changed in comparison with those of the carbon atoms on normal fullerene cages.
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