Fullerene derivatives. Comparative theor
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Krishnan Raghavachari; Carlos Sosa
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Article
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1993
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Elsevier Science
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English
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Semi-empirical, ab initio Hartrce-Fock, and density functional studies (including gradient corrections) on the structures and stabilities of C,O and C&H2 are reported. Two low-energy isomers are found for both compounds which are roughly comparable in energy. These are obtained by bridging across th