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Spontaneous Formation and Stability of GaP Cage Structures: A Theoretical Prediction of a New Fullerene

Published online by Cambridge University Press:  21 March 2011

Francesco Buda ,
Valentina Tozzini  and
Annalisa Fasolino
Francesco Buda
Affiliation:
Department of Theoretical Chemistry, Vrije Universiteit, De Boelelaan 1083, NL-1081 HV Amsterdam, The Netherlands
Valentina Tozzini
Affiliation:
Istituto Nazionale per la Fisica della Materia and Scuola Normale Superiore, Piazza dei Cavalieri, 7 1–56126 Pisa, Italy
Annalisa Fasolino
Affiliation:
Research Institute for Materials, Institute of Theoretical Physics, University of Nijmegen, Toernooiveld, NL-6525ED Nijmegen, The Netherlands
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Abstract

We report the spontaneous formation of a GaP fullerene cage in ab-initio Molecular Dynamics simulations starting from a bulk fragment. A systematic study of the geometric and electronic properties of neutral and ionized III-V (GaP, GaAs, AlAs, AIP) clusters suggests the stability of hetero-fullerenes formed by compounds with zincblend bulk structure. Our prediction is supported by several indicators: these clusters show closed electronic shells and relatively large energy gaps; the ratio between the cohesive energy per atom in the cluster and in the bulk is very close to the value found for carbon fullerenes of the same size; the clusters are thermally stable up to a temperature range of 1500–2000 K and they do not dissociate when ionized.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 675: Symposium W – Nanotubes, Fullerenes, Nanostructured and Disordered Carbon , 2001 , W2.8.1
Copyright
Copyright © Materials Research Society 2001

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References

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