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Journal of Cluster Science

, Volume 12, Issue 3, pp 513–525 | Cite as

Growth and Formation of Fullerene Clusters

  • J. L. Martins
  • F. A. Reuse
  • S. N. Khanna
Article

Abstract

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.

fullerene clusters electronic structure theory 

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Copyright information

© Plenum Publishing Corporation 2001

Authors and Affiliations

  • J. L. Martins
    • 1
    • 2
  • F. A. Reuse
    • 3
  • S. N. Khanna
    • 4
  1. 1.Departamento de FisicaInstituto Superior TecnicoLisboa CodexPortugal
  2. 2.INESCLisboaPortugal
  3. 3.Department de Physique, Ecole Polytechnique Federale de LausanneInstitute de Physique ExperimentaleSwitzerland
  4. 4.Physics DepartmentVirginia Commonwealth UniversityRichmond

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