Boron nitride formation on magnesium studied by ab initio calculations

Thumbnail Image

Files

PhysRevB.81.125442.pdf (1.17 MB)

Access rights

openAccess
publishedVersion

URL

Journal Title

Journal ISSN

Volume Title

A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
This publication is imported from Aalto University research portal.
View publication in the Research portal (opens in new window)
View/Open full text file from the Research portal (opens in new window)
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.

Authors

Date

2010

Department

Department of Applied Physics

Major/Subject

Mcode

Degree programme

Language

en

Pages

10

Series

Physical Review B, Volume 81, issue 12, pp. 1-10

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 catalyst

Description

Keywords

nanotubes, BN, nanotubes, BN

Other note

DOI

10.1103/PhysRevB.81.125442

Citation

Riikonen, S, Foster, A S, Krasheninnikov, A V & Nieminen, R M 2010, 'Boron nitride formation on magnesium studied by ab initio calculations', Physical Review B, vol. 81, no. 12, 125442, pp. 1-10. https://doi.org/10.1103/PhysRevB.81.125442

Permanent link to this item

https://urn.fi/URN:NBN:fi:aalto-202510088015

Collections

[article-cris] Perustieteiden korkeakoulu / SCI