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Quantum chemical density-functional theory calculations of the structures of defect C60 with four vacancies
1Department of Chemical Engineering, State University of New York at Buffalo, Amherst, New York 14260, USA. vhu@buffalo.edu
Abstract:
Quantum chemical density-functional theory (DFT) calculations have been carried out for the six isomers obtained by removing four adjacent atoms from C60. The most stable isomer consists of twelve 5-member and eighteen 6-member rings, indicating that the removal of some atoms from C60, which contains twelve 5-member rings and twenty 6-member rings, does not always generate larger holes. Each of the other five isomers contains at least one 4-member ring and one larger ring (7-, 8-, 9-, or 10-member ring) besides the 5- and 6-member rings. All isomers have similar structures for singlet and triplet spin multiplicities but with different stabilities. The ground states for two of the isomers are triplets, whereas the ground states for the other isomers are singlets. Furthermore, a comparison between the various isomers allowed one to examine the effect of the structure on the stability of fullerene cages.
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