Dynamical aspects of the unzipping of multiwalled boron nitride nanotubes

Author(s)

Perim, E. ^[1] ; Autreto, P. A. S. ^[1] ; Paupitz, R. ^[2] ; Galvao, D. S. ^[1]

Affiliation

^[1] Univ Estadual Campinas, Inst Fis Gleb Wataghin, BR-13083970 Sao Paulo - Brazil

^[2] Univ Estadual Paulista, IGCE, Dept Fis, UNESP, BR-13506900 Rio Claro, SP - Brazil

• Document type: Journal article
• Source: Physical Chemistry Chemical Physics; v. 15, n. 44, p. 19147-19150, 2013.
• Web of Science Citations: 4

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. (AU)

• FAPESP's process: 13/08293-7 - CCES - Center for Computational Engineering and Sciences
• Grantee: Munir Salomao Skaf
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC
• FAPESP's process: 11/17253-3 - Dynamics of formation, electronic and structural properties of graphene and similar compounds
• Grantee: Ricardo Paupitz Barbosa dos Santos
• Support Opportunities: Regular Research Grants