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Dodecahedron- and Bowl-Shaped Structures C20

Published online by Cambridge University Press:  25 February 2011

Zdenék Slanina and
Ludwik Adamowicz
Zdenék Slanina
Affiliation:
Department of Chemistry, The University of Arizona, Tucson, AZ 85721
Ludwik Adamowicz
Affiliation:
Department of Chemistry, The University of Arizona, Tucson, AZ 85721
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Abstract

Purely carbonaceous aggregates C20 have been studied by the AM1 quantumchemical method. In addition to one dodecahedron-shaped structure possessing C1 symmetry another three-dimensional species is revealed, viz. a bowl-shaped structureof C5v symmetry (and also one two-dimensional and two one-dimensional species). Temperature dependence of the relative stabilities of both three-dimensional structures is evaluated, showing that in the relevant temperature region the fullerenic species is prevailing. However, in a very high temperature region a relative-stability interchange has been predicted.

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Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 270: Symposium M – Novel Forms of Carbon , 1992, 215
Copyright
Copyright © Materials Research Society 1992

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