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Erschienen in:
From Quantum Theory to Computational Chemistry. A Brief Account of Developments Kapitel lesen Erstes Kapitel lesen

2012 | OriginalPaper | Buchkapitel

Structures and Stability of Fullerenes, Metallofullerenes, and Their Derivatives

verfasst von : Alexey A. Popov

Erschienen in: Handbook of Computational Chemistry

Verlag: Springer Netherlands

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Abstract

This chapter describes general principles in the stability and bonding of empty fullerenes, endohedral fullerenes, and exohedral derivatives of empty fullerenes. First, an overview of the structural properties of empty fullerenes is given. The problem of isomers’ enumeration is described and the origin of the intrinsic steric strain of the fullerenes is discussed in terms of POAV (π-orbital vector analysis) leading to the isolated pentagon rule (IPR). Finally, theoretical studies of the isomers of fullerenes are discussed. In the second part of the chapter, bonding phenomena and molecular structures of endohedral metallofullerenes (EMFs) are reviewed. First, the bonding situation in EMFs is discussed in terms of ionic/covalent dichotomy. Then, the factors determining isomers of EMFs, including those favoring formation of non-IPR cage isomers, are reviewed. In the third part, general principles governing addition of atomic addends and trifluoromethyl radicals to fullerenes are analyzed.

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Vorheriges Kapitel Functional Nanostructures and Nanocomposites – Numerical Modeling Approach and Experiment
Nächstes Kapitel Structures and Electric Properties of Semiconductor clusters
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Metadaten
Titel
Structures and Stability of Fullerenes, Metallofullerenes, and Their Derivatives
verfasst von
Alexey A. Popov
Copyright-Jahr
2012
Verlag
Springer Netherlands
Buch
Handbook of Computational Chemistry

Print ISBN: 978-94-007-0710-8

Electronic ISBN: 978-94-007-0711-5

Copyright-Jahr: 2012

DOI
https://doi.org/10.1007/978-94-007-0711-5_19

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