Clusters Encapsulated in Endohedral Metallofullerenes: How Strained Are They?

Qingming Deng, Alexey A. Popov

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

Endohedral clusters in metallofullerenes can vary in a broad range of geometrical parameters following the size and shape of the host carbon cage. Obviously, distortions of the cluster may increase its energy and even destabilize the whole clusterfullerene molecule. However, direct evaluation of the magnitude of cluster strain energies has not been done because of the lack of a suitable computational scheme that would allow one to decouple cluster and fullerene distortions and hence estimate individual components. In this work we offer a simple and efficient scheme to calculate cluster distortion energies in endohedral metallofullerenes (EMEs). Using this scheme, we analyze distortions in three classes of EMFs with nitride, sulfide, and carbide clusters and different metal atoms (Sc, Y, Ti).
Original languageEnglish
JournalJournal of the American Chemical Society
Volume136
Issue number11
Pages (from-to)4257-4264
Number of pages8
ISSN0002-7863
DOIs
Publication statusPublished - 2014
Externally publishedYes

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