Boron nitride formation on magnesium studied by ab initio calculations
Loading...
Access rights
© 2010 American Physical Society (APS). This is the accepted version of the following article: Riikonen, S. & Foster, A. S. & Krasheninnikov, A. V. & Nieminen, Risto M. 2010. Boron nitride formation on magnesium studied by ab initio calculations. Physical Review B. Volume 81, Issue 12. 125442/1-10. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.81.125442, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.81.125442.
URL
Journal Title
Journal ISSN
Volume Title
School of Science |
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Unless otherwise stated, all rights belong to the author. You may download, display and print this publication for Your own personal use. Commercial use is prohibited.
Date
2010
Major/Subject
Mcode
Degree programme
Language
en
Pages
125442/1-10
Series
Physical Review B, Volume 81, Issue 12
Abstract
Motivated by the state of the art method for producing boron nitride nanotubes in which magnesium has been speculated to act as a catalyst, we study the elemental chemistry of boron and nitrogen on the Mg(0001) surface using ab initio methods. We do this by considering the energetics of individual boron and nitrogen atoms, and the smallest boron and nitrogen containing molecules. We observe that magnesium promotes boron-nitride (BN) molecule formation on the catalyst surface. Based on the analysis of the behavior of BN molecules on the catalyst surface, we propose a possible route for further development of hexagonal BN sheets mediated by the catalystDescription
Keywords
boron, nitrogen, nanotubes, magnesium
Other note
Citation
Riikonen, S. & Foster, A. S. & Krasheninnikov, A. V. & Nieminen, Risto M. 2010. Boron nitride formation on magnesium studied by ab initio calculations. Physical Review B. Volume 81, Issue 12. 125442/1-10. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.81.125442.