Bonding of endohedral atoms in small carbon fullerenes

K. Jackson, E. Kaxiras, M. R. Pederson

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Abstract

We present a simple model for understanding the bonding of endohedral atoms in small fullerene cages, based on their approximate spherical shape. Previous work has shown that the one-electron wave functions of a fullerene cage can be assigned angular momentum quantum numbers which describe their overall angular character. These quantum numbers form the basis for approximate selection rules which govern the bonding with endohedral atoms. With this model we successfully address the very different bonding of various tetravalent elements in C28 and the remarkably strong bonding of U in this small fullerene. We also make several specific predictions regarding the stability of other endohedral complexes.

Original languageEnglish
Pages (from-to)7805-7810
Number of pages6
JournalJournal of Physical Chemistry
Volume98
Issue number32
DOIs
StatePublished - 1994
Externally publishedYes

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