IDEAS home Printed from https://ideas.repec.org/a/spr/eurphb/v80y2011i1p127-135.html
   My bibliography  Save this article

Formation energy and geometry of vacancies at BN and B x C y N z nanocones

Author

Listed:
  • J. P. Guedes
  • S. Azevedo
  • M. Machado

Abstract

We have studied, through ab initio calculations, the stability of 60° and 120° boron nitride nanocones containing mono and multiple boron, nitrogen, and carbon vacancies. The stability of the vacancies as well as the structures reconstruction mechanism have been investigated. Our results indicate that the stability of the cones presenting such vacancies strongly depends on growth conditions. We have also found that multiple vacancies display formation energies that are comparable, and in some cases, even lower to the ones presented by monovacancies. Therefore, our results allow us to conclude that the formation energy does not depend on the vacancy size. Finally, for 120° cones, we can verify that the stability of the boron and nitrogen vacancies depends on the position where the atom has been removed. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2011

Suggested Citation

  • J. P. Guedes & S. Azevedo & M. Machado, 2011. "Formation energy and geometry of vacancies at BN and B x C y N z nanocones," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 80(1), pages 127-135, March.
    • Handle: RePEc:spr:eurphb:v:80:y:2011:i:1:p:127-135
    DOI: 10.1140/epjb/e2011-10951-2
    as

    Download full text from publisher

    File URL: http://hdl.handle.net/10.1140/epjb/e2011-10951-2
    Download Restriction: Access to full text is restricted to subscribers.
    File URL: https://libkey.io/10.1140/epjb/e2011-10951-2?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 search for a different version of it.

    More about this item

    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:spr:eurphb:v:80:y:2011:i:1:p:127-135. 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: Sonal Shukla or Springer Nature Abstracting and Indexing (email available below). General contact details of provider: http://www.springer.com .

    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.