Article ID Journal Published Year Pages File Type
5417355 Journal of Molecular Structure: THEOCHEM 2009 5 Pages PDF
Abstract

Non-isolated pentagon fullerenes with a series of special physical and chemical properties have potential applications in the fields of pharmaceutics, chemical catalysis and superconducting materials. On the basis of theoretical calculations, stabilities and aromaticities of pure and doped C32 fullerene isomers are calculated at B3LYP/6-31+G(d) level systematically for the first time. Formation enthalpies and BSSE-corrected encapsulation energies of endohedral fullerenes are also studied at the same level of theory, the changes of corrected single point energy sequence are possibly useful in controlling the proportions of different isomers in chemical synthesis.

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Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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