IDEAS home Printed from https://ideas.repec.org/a/wsi/ijmpcx/v20y2009i09ns0129183109014412.html
   My bibliography  Save this article

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
    as

    Download full text from publisher

    File URL: http://www.worldscientific.com/doi/abs/10.1142/S0129183109014412
    Download Restriction: Access to full text is restricted to subscribers
    File URL: https://libkey.io/10.1142/S0129183109014412?utm_source=ideas
    LibKey link: if access is restricted and if your library uses this service, LibKey will redirect you to where you can use your library subscription to access this item
    ---><---

    As the access to this document is restricted, you may want to

    for a different version of it.

    More about this item

    Keywords

    ;
    ;
    ;
    ;
    ;
    ;
    ;
    ;

    Statistics

    Access and download statistics

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:wsi:ijmpcx:v:20:y:2009:i:09:n:s0129183109014412. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    We have no bibliographic references for this item. You can help adding them by using this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Tai Tone Lim (email available below). General contact details of provider: http://www.worldscinet.com/ijmpc/ijmpc.shtml .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.