Dynamical aspects of the unzipping of multiwalled boron nitride nanotubes

dc.contributorUniversidade Estadual Paulista (UNESP)
dc.creatorPerim, E.
dc.creatorAutreto, P. A. S.
dc.creatorPaupitz, R.
dc.creatorGalvao, D. S.
dc.date2014-12-03T13:11:26Z
dc.date2016-10-25T20:14:11Z
dc.date2014-12-03T13:11:26Z
dc.date2016-10-25T20:14:11Z
dc.date2013-01-01
dc.date.accessioned2017-04-06T06:30:10Z
dc.date.available2017-04-06T06:30:10Z
dc.identifierPhysical Chemistry Chemical Physics. Cambridge: Royal Soc Chemistry, v. 15, n. 44, p. 19147-19150, 2013.
dc.identifier1463-9076
dc.identifierhttp://hdl.handle.net/11449/113127
dc.identifierhttp://acervodigital.unesp.br/handle/11449/113127
dc.identifier10.1039/c3cp52701h
dc.identifierWOS:000326220000009
dc.identifierhttp://dx.doi.org/10.1039/c3cp52701h
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/923878
dc.descriptionBoron nitride nanoribbons (BNNRs) exhibit very interesting magnetic properties, which could be very useful in the development of spintronic based devices. One possible route to obtain BNNRs is through the unzipping of boron nitride nanotubes (BNNTs), which have been already experimentally realized. In this work, different aspects of the unzipping process of BNNTs were investigated through fully atomistic molecular dynamics simulations using a classical reactive force field (ReaxFF). We investigated multiwalled BNNTs of different diameters and chiralities. Our results show that chirality plays a very important role in the unzipping process, as well as the interlayer coupling. These combined aspects significantly change the fracturing patterns and several other features of the unzipping processes in comparison to the ones observed for carbon nanotubes. Also, similar to carbon nanotubes, defective BNNTs can create regions of very high curvature which can act as a path to the unzipping process.
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.languageeng
dc.publisherRoyal Soc Chemistry
dc.relationPhysical Chemistry Chemical Physics
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.titleDynamical aspects of the unzipping of multiwalled boron nitride nanotubes
dc.typeOtro


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