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

J. P. Guedes, S. Azevedo () and M. Machado

The European Physical Journal B: Condensed Matter and Complex Systems, 2011, vol. 80, issue 1, 127-135

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

Date: 2011
References: View complete reference list from CitEc
Citations:

Downloads: (external link)
http://hdl.handle.net/10.1140/epjb/e2011-10951-2 (text/html)
Access to full text is restricted to subscribers.

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:spr:eurphb:v:80:y:2011:i:1:p:127-135

Ordering information: This journal article can be ordered from
http://www.springer.com/economics/journal/10051

DOI: 10.1140/epjb/e2011-10951-2

Access Statistics for this article

The European Physical Journal B: Condensed Matter and Complex Systems is currently edited by P. Hänggi and Angel Rubio

More articles in The European Physical Journal B: Condensed Matter and Complex Systems from Springer, EDP Sciences
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().