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Small Pure Carbon Molecules With Small-World Networks Using Density Functional Theory Simulations

Author

Listed:
  • JEREMY A. YANCEY

    (Department of Physics and Astronomy, Mississippi State University, P. O. Box 5167, Mississippi State, Mississippi 39762-5167, USA;
    HPC2 Center for Computational Sciences, Mississippi State University, P. O. Box 5167, Mississippi State, Mississippi 39762-5167, USA)

  • M. A. NOVOTNY

    (Department of Physics and Astronomy, Mississippi State University, P. O. Box 5167, Mississippi State, Mississippi 39762-5167, USA;
    HPC2 Center for Computational Sciences, Mississippi State University, P. O. Box 5167, Mississippi State, Mississippi 39762-5167, USA)

  • STEVEN R. GWALTNEY

    (Department of Chemistry, Mississippi State University, P. O. Box 9573, Mississippi State, Mississippi 39762-5167, USA;
    HPC2 Center for Computational Sciences, Mississippi State University, P. O. Box 9573, Mississippi State, Mississippi 39762-5167, USA)

Abstract

The possible existence of small, pure carbon molecules based on small-world networks is addressed using density functional theory simulations. A ring of atoms with one or more small-world connections between pairs of non-nearest-neighbor sites was chosen for the network topology. The small-world connections are made with and without additional carbon atoms placed along the link. The energy per atom of these small-world carbon systems is compared with benchmark molecules such as theC20ring, bowl, and cage isomers, theC60Buckyball, monocyclic pure carbon rings ranging fromC4toC60, bare linear carbon chains ranging fromC2toC36, and various graphitic fragments without hydrogens. The results of the energy per atom for some of these small-world clusters provide an indication that such pure carbon molecules are reasonable for real world synthesis.

Suggested Citation

  • Jeremy A. Yancey & M. A. Novotny & Steven R. Gwaltney, 2009. "Small Pure Carbon Molecules With Small-World Networks Using Density Functional Theory Simulations," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 20(09), pages 1345-1356.
    • Handle: RePEc:wsi:ijmpcx:v:20:y:2009:i:09:n:s0129183109014412
    DOI: 10.1142/S0129183109014412
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