Theory of (La, Y) Endohedrally Doped Fullerenes: The Past and the Present

We present a brief overview of theoretical studies of the structural and electronic properties of endohedrally doped fullerenes. Very recent ab-initio molecular dynamics simulations on La@C82 and La@C60 are discussed. Beyond providing information on the dynamics itself, they show the incompleteness of previous calculations of the structure and also the strong limitations of a static picture. Whenever possible, comparison with experiment is made, and future work as well as open issues are outlined.

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

Published in: Proceedings of NATO ARW on the Chemical Physics of Fullerenes 10 (and 5) Years Later, edited by W. Andreoni. , Dordrecht, Kluwer, p.183-96 in 1996

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