Boron nitride formation on magnesium studied by ab initio calculations

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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 catalyst
Original languageEnglish
Article number125442
Pages (from-to)1-10
Number of pages10
JournalPhysical Review B
Issue number12
Publication statusPublished - 2010
MoE publication typeA1 Journal article-refereed


  • nanotubes
  • BN


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