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Energetics of Fullerene Clusters

Published online by Cambridge University Press:  10 February 2011

Slava V. Rotkin  and
Robert A. Suris
Slava V. Rotkin
Affiliation:
loffe Physico-Technical Institute, Politehnicheskaya 26, 194021 St.Petersburg, Russia E-mail: rotkin@theory.ioffe.rssi.ru
Robert A. Suris
Affiliation:
loffe Physico-Technical Institute, Politehnicheskaya 26, 194021 St.Petersburg, Russia
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Abstract

A new phenomenological model for calculation of formation energy of carbon nano-clusters of definite shape is proposed. The model uses only three energetic parameters: two first, Ec and ω5, being determined from comparison with experimental data, results of computer simulation for various carbon nano clusters, and the last one is dangling bond energy. Eb Energies of formation of carbon clusters shaped as cylinder, sphere, icosahedral polyhedra, capsule, were calculated in frame of unified phenomenological approach, which allows to judge relative energetical stability of these clusters.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 529: Symposia BB – Computational & Mathematical Models of Microstructural Evolution , 1998 , 175
Copyright
Copyright © Materials Research Society 1998

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