Dynamical aspects of the unzipping of multiwalled boron nitride nanotubes
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2013-01-01
Autores
Perim, E.
Autreto, P. A. S.
Paupitz, R. [UNESP]
Galvao, D. S.
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Royal Soc Chemistry
Resumo
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.
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Physical Chemistry Chemical Physics. Cambridge: Royal Soc Chemistry, v. 15, n. 44, p. 19147-19150, 2013.