Systematics of Fullerenes and Related Clusters [and Discussion]

Qualitative theoretical treatments of the fullerene family of molecules can be used to count possible isomers and predict their geometric shapes, point groups, electronic structures, vibrational and NMR spectroscopic signatures. Isomers are generated by the ring-spiral algorithm due to D. E. Manolop...

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Bibliographic Details
Published in:Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences physical, and engineering sciences, 1993-04, Vol.343 (1667), p.39-52
Main Authors: Fowler, P. W., Curl, R. F., Murrell, J. N.
Format: Article
Language:English
Subjects:
Atoms
Electronic structure
Electrons
Fullerenes
Hexagons
Isomers
Molecules
Pentagons
Polyhedrons
Symmetry
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Summary:Qualitative theoretical treatments of the fullerene family of molecules can be used to count possible isomers and predict their geometric shapes, point groups, electronic structures, vibrational and NMR spectroscopic signatures. Isomers are generated by the ring-spiral algorithm due to D. E. Manolopoulos. Geometrically based magic number rules devised by the present author account for all electronically closed $\pi $ shells within the Huckel approximation and these `leapfrog' and `cylinder' rules apply to the wider class of `fulleroid' structures constructed with rings of other sizes. Extrapolations from the theory of carbon clusters are described for doped fullerenes, metallocarbohedrenes, fully substituted boron-nitrogen heterofullerenes and decorated-fullerene models for water clusters.
ISSN:1364-503X
0962-8428
1471-2962
2054-0299
DOI:10.1098/rsta.1993.0039