Dynamical aspects of the unzipping of multiwalled boron nitride nanotubes

Autor(es)

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

Afiliação do(s) autor(es)

^[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

• Tipo de documento: Artigo Científico
• Fonte: Physical Chemistry Chemical Physics; v. 15, n. 44, p. 19147-19150, 2013.
• Citações Web of Science: 4

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. (AU)

• Processo FAPESP: 11/17253-3 - Dinâmica de formação e propriedades eletrônicas e estruturais do grafeno e compostos similares
• Beneficiário: Ricardo Paupitz Barbosa dos Santos
• Linha de fomento: Auxílio à Pesquisa - Regular
• Processo FAPESP: 13/08293-7 - CECC - Centro de Engenharia e Ciências Computacionais
• Beneficiário: Munir Salomao Skaf
• Linha de fomento: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs