Homofullerenes versus Methanofullerenes: A Density Functional Study of C(61)H(2) and C(63)H(6)

A brief account is given of recent density-functional-based calculations of the electronic and structural properties of the homo- and the methano-fullerene isomers of both C(61)H(2) and C(63)H(6). Analysis of the results, also compared to those for C(60), allows us to identify the specific characteristics of these derivatives, and to discuss them in conjunction with current experimental knowledge.

By: Wanda Andreoni and Alessandro Curioni (Scuola Normale Superiore, Italy)

Published in: Physics and Chemistry of Fullerenes and Derivatives, ed by H. Kuzmany, J. Fink, M. Mehring and S. Roth. , Singapore, World Scientific, p.175-9 in 1995

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