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The European Physical Journal D

, Volume 63, Issue 2, pp 271–273 | Cite as

LDA approximation based analysis of the adsorption of O3 by boron nitride sheet

  • E. Chigo Anota
  • H. Hernández CocoletziEmail author
  • E. Rubio Rosas
Topical issue: ISSPIC 15 - Electronic structure and quantum effects in nanostructures Regular Article

Abstract

Based on the density functional theory whitin the local density aproximation, we investigated the adsorption of the ozone molecule by the boron nitride sheet. To model the sheet we used a planar C n H m cluster; four high symmetry sites in the mesh were considered. A total energy calculation indicates that the boron nitride sheet remains planar and the ozone is adsorbed with an energy of 0.41 eV; the ozone reacts with the sheet forming an epoxy group and an oxygen molecule in an unstable configuration.

Keywords

Ozone Boron Boron Nitride Adsorption Energy Epoxy Group 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2011

Authors and Affiliations

  • E. Chigo Anota
    • 1
  • H. Hernández Cocoletzi
    • 1
    Email author
  • E. Rubio Rosas
    • 2
  1. 1.Facultad de Ingeniería Química, Universidad Autónoma de PueblaPueblaMexico
  2. 2.Centro Universitario de VinculaciónPueblaMexico

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