Growth and Formation of Fullerene Clusters

Theoretical studies on the stability and electronic structure of small carbon clusters assuming chain, ring, bowl, and fullerene structures have been carried out using a linear combination of atomic orbitals molecular orbital approach within a density functional formalism. Our studies on clusters co...

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Bibliographic Details
Published in:Journal of cluster science 2001-09, Vol.12 (3), p.513-525
Main Authors: Martins, J. L, Reuse, F. A, Khanna, S. N
Format: Article
Language:English
Subjects:
Atomic structure
Carbon
Clusters
Electron states
Electronic structure
Fullerenes
Molecular orbitals
Structural stability
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Summary:Theoretical studies on the stability and electronic structure of small carbon clusters assuming chain, ring, bowl, and fullerene structures have been carried out using a linear combination of atomic orbitals molecular orbital approach within a density functional formalism. Our studies on clusters containing between 12 and 60 atoms indicate three regimes for the growth and formation of carbon clusters. In clusters containing less than 20 atoms, the most stable geometry is the ring arrangements. Between 20 and 28 atoms, clusters with very different geometry have comparable energies. For clusters with larger than 30 atoms, the fullerene structures are the most stable structures. An analysis of the electronic structure shows a distinct correlation between the geometry and the nature of electronic states.
ISSN:1040-7278
1572-8862
DOI:10.1023/A:1012883531265