Dynamical aspects of the unzipping of multiwalled boron nitride nanotubes
| dc.contributor.author | Perim, E. | |
| dc.contributor.author | Autreto, P. A. S. | |
| dc.contributor.author | Paupitz, R. [UNESP] | |
| dc.contributor.author | Galvao, D. S. | |
| dc.contributor.institution | Universidade Estadual de Campinas (UNICAMP) | |
| dc.contributor.institution | Universidade Estadual Paulista (Unesp) | |
| dc.date.accessioned | 2014-12-03T13:11:26Z | |
| dc.date.available | 2014-12-03T13:11:26Z | |
| dc.date.issued | 2013-01-01 | |
| dc.description.abstract | Boron 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. | en |
| dc.description.affiliation | Univ Estadual Campinas, Inst Fis Gleb Wataghin, BR-13083970 Sao Paulo, Brazil | |
| dc.description.affiliation | Univ Estadual Paulista, IGCE, Dept Fis, UNESP, BR-13506900 Rio Claro, SP, Brazil | |
| dc.description.affiliationUnesp | Univ Estadual Paulista, IGCE, Dept Fis, UNESP, BR-13506900 Rio Claro, SP, Brazil | |
| dc.description.sponsorship | Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) | |
| dc.description.sponsorship | Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) | |
| dc.description.sponsorship | Center for Computational Engineering and Sciences at Unicamp | |
| dc.description.sponsorshipId | FAPESP: 11/17253-3 | |
| dc.description.sponsorshipId | Center for Computational Engineering and Sciences at Unicamp2013/08293-7 | |
| dc.format.extent | 19147-19150 | |
| dc.identifier | http://dx.doi.org/10.1039/c3cp52701h | |
| dc.identifier.citation | Physical Chemistry Chemical Physics. Cambridge: Royal Soc Chemistry, v. 15, n. 44, p. 19147-19150, 2013. | |
| dc.identifier.doi | 10.1039/c3cp52701h | |
| dc.identifier.issn | 1463-9076 | |
| dc.identifier.uri | http://hdl.handle.net/11449/113127 | |
| dc.identifier.wos | WOS:000326220000009 | |
| dc.language.iso | eng | |
| dc.publisher | Royal Soc Chemistry | |
| dc.relation.ispartof | Physical Chemistry Chemical Physics | |
| dc.relation.ispartofjcr | 3.906 | |
| dc.relation.ispartofsjr | 1,686 | |
| dc.rights.accessRights | Acesso restrito | |
| dc.source | Web of Science | |
| dc.title | Dynamical aspects of the unzipping of multiwalled boron nitride nanotubes | en |
| dc.type | Artigo | |
| dcterms.rightsHolder | Royal Soc Chemistry | |
| unesp.campus | Universidade Estadual Paulista (Unesp), Instituto de Geociências e Ciências Exatas, Rio Claro | pt |