Ab initio calculations on the magnetic properties of hydrogenated boron nitride nanotubes

Li, Feng, Zhu, Zhonghua H., Zhao, Mingwen W. and Xia, Yueyuan Y. (2008) Ab initio calculations on the magnetic properties of hydrogenated boron nitride nanotubes. Journal of Physical Chemistry C, 112 42: 16231-16235.


Author Li, Feng
Zhu, Zhonghua H.
Zhao, Mingwen W.
Xia, Yueyuan Y.
Title Ab initio calculations on the magnetic properties of hydrogenated boron nitride nanotubes
Journal name Journal of Physical Chemistry C   Check publisher's open access policy
ISSN 1932-7447
1932-7455
Publication date 2008-10-23
Sub-type Article (original research)
DOI 10.1021/jp802524m
Volume 112
Issue 42
Start page 16231
End page 16235
Total pages 5
Place of publication Washington, DC, U.S.A.
Publisher American Chemical Society
Language eng
Subject 0904 Chemical Engineering
Abstract Ab initio local spin density approximation calculations were performed to study the magnetic properties of hydrogenated boron nitride nanotubes (H-BNNTs). It is found that the adsorption of a single H atom on the external surface of BNNT can induce spontaneous magnetization in the H-BNNTs, whereas no magnetism is observed when two H atoms are adsorbed on two neighboring N atoms or on two neighboring B and N atoms. However, spontaneous magnetization is also found in the H-BNNTs with two H atoms on two B atoms not next to each other, the further the better. This may be experimentally accessible when the coverage of H atoms adsorbed on the external surface of BNNTs is low. Defects produce spontaneous magnetization on BNNTs. When one or three H atoms are adsorbed on vacancy defects of BNNTs, the H-BNNTs are nonmagnetic, while magnetic H-BNNT can be obtained by two H atoms adsorbed on vacancy defects, which may be difficult to control experimentally. The key issue for magnetism is the existence of unpaired electrons, which can be experimentally realized by either low coverage of hydrogen atoms or making defects on perfect BNNTs. This indicates that it is possible to tune the magnetic properties of BNNTs by hydrogenation or defects, thus providing a new synthetic route toward metal-free magnetic materials.
Keyword Bn nanotubes
Hydrogenated boron
Nitride nanotubes
Magnetism
Q-Index Code C1
Q-Index Status Provisional Code

Document type: Journal Article
Sub-type: Article (original research)
Collection: School of Chemical Engineering Publications
 
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