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Fluorination-induced magnetism in boron nitride nanotubes from ab initio calculations

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Li, Feng; Zhu, Zhonghua; Yao, Xiangdong; Lu, Gaoqing; Zhao, Mingwen; Xia, Yueyuan; Chen, Ying

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Ab initio calculations were conducted to investigate the electronic structures and magnetic properties of fluorinated boron nitride nanotube (F-BNNT). It was found that the chemisorption of F atoms on the B atoms of BNNT can induce spontaneous magnetization, whereas no magnetism can be produced when the B and N atoms are equally fluorinated. This provides a different approach to tune the magnetic properties of BNNTs as well as a synthetic route toward metal-free magnetic materials.

dc.contributor.authorLi, Feng
dc.contributor.authorZhu, Zhonghua
dc.contributor.authorYao, Xiangdong
dc.contributor.authorLu, Gaoqing
dc.contributor.authorZhao, Mingwen
dc.contributor.authorXia, Yueyuan
dc.contributor.authorChen, Ying
dc.date.accessioned2015-10-21T04:31:53Z
dc.date.available2015-10-21T04:31:53Z
dc.identifier.issn0003-6951
dc.identifier.urihttp://hdl.handle.net/1885/16006
dc.description.abstractAb initio calculations were conducted to investigate the electronic structures and magnetic properties of fluorinated boron nitride nanotube (F-BNNT). It was found that the chemisorption of F atoms on the B atoms of BNNT can induce spontaneous magnetization, whereas no magnetism can be produced when the B and N atoms are equally fluorinated. This provides a different approach to tune the magnetic properties of BNNTs as well as a synthetic route toward metal-free magnetic materials.
dc.description.sponsorshipThis work was supported by the National Natural Science Foundation of China under Grant Nos. 10547131, 10674099, 50402017, and 10374059 and the National Basic Research 973 Program of China Grant No. 2005CB623602. Financial supports from ARC Australian Research Council linkage international fellowship grant and the University of Queensland Early Career funding are also appreciated. Feng Li also thanks Taishan University for the financial support.
dc.publisherAmerican Institute of Physics (AIP)
dc.rightshttp://www.sherpa.ac.uk/romeo/issn/0003-6951..."Publishers version/PDF may be used on author's personal website, institutional website or institutional repository" from SHERPA/RoMEO site (as at 21/10/15). Copyright 2008 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Applied Physics Letters and may be found at https://doi.org/10.1063/1.2894507
dc.sourceApplied Physics Letters
dc.subjectKeywords: Carbon nanotubes; Electronic structure; Fluorination; Magnetic properties; Magnetism; Ab initio calculations; Metal-free magnetic materials; Synthetic route; Boron nitride
dc.titleFluorination-induced magnetism in boron nitride nanotubes from ab initio calculations
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume92
dc.date.issued2008-03-14
local.identifier.absfor020499
local.identifier.ariespublicationu3488905xPUB149
local.publisher.urlhttps://www.aip.org/
local.type.statusPublished Version
local.contributor.affiliationLi, F, Taishan University, China
local.contributor.affiliationZhu, Zhong Hua, University of Queensland, Australia
local.contributor.affiliationYao, X, University of Queensland, Australia
local.contributor.affiliationLu, Gaoqing Max, University of Queensland, Australia
local.contributor.affiliationZhao, M, Shandong University, China
local.contributor.affiliationXia, Y, Shandong University, China
local.contributor.affiliationChen, Ying, College of Physical and Mathematical Sciences, CPMS Research School of Physics and Engineering, Department of Electronic Materials Engineering, The Australian National University
local.bibliographicCitation.issue10
local.bibliographicCitation.startpage102515
local.bibliographicCitation.lastpage3
local.identifier.doi10.1063/1.2894507
dc.date.updated2015-12-08T10:45:05Z
local.identifier.scopusID2-s2.0-40849120893
CollectionsANU Research Publications

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