Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/201611
Type: Artigo
Title: Mechanical properties and fracture dynamics of silicene membranes
Author: Botari, T.
Perim, E.
Autreto, P. A. S.
Van Duin, A. C. T.
Paupitz, R.
Galvao, D. S.
Abstract: As graphene has become one of the most important materials, there is renewed interest in other similar structures. One example is silicene, the silicon analogue of graphene. It shares some of the remarkable graphene properties, such as the Dirac cone, but presents some distinct ones, such as a pronounced structural buckling. We have investigated, through density functional based tight-binding (DFTB), as well as reactive molecular dynamics (using ReaxFF), the mechanical properties of suspended single-layer silicene. We calculated the elastic constants, analyzed the fracture patterns and edge reconstructions. We also addressed the stress distributions, unbuckling mechanisms and the fracture dependence on the temperature. We analysed the differences due to distinct edge morphologies, namely zigzag and armchair.
As graphene has become one of the most important materials, there is renewed interest in other similar structures. One example is silicene, the silicon analogue of graphene. It shares some of the remarkable graphene properties, such as the Dirac cone, but presents some distinct ones, such as a pronounced structural buckling. We have investigated, through density functional based tight-binding (DFTB), as well as reactive molecular dynamics (using ReaxFF), the mechanical properties of suspended single-layer silicene. We calculated the elastic constants, analyzed the fracture patterns and edge reconstructions. We also addressed the stress distributions, unbuckling mechanisms and the fracture dependence on the temperature. We analysed the differences due to distinct edge morphologies, namely zigzag and armchair.
Subject: Carbono
Nanofitas
Grafeno
Country: Reino Unido
Editor: Royal Society of Chemistry
Citation: Physical Chemistry Chemical Physics : Pccp. v. 16, n. 36, p. 19417-23, 2014-Sep.
Rights: aberto
Identifier DOI: 10.1039/c4cp02902j
Address: https://pubs.rsc.org/en/content/articlelanding/2014/CP/C4CP02902J
Date Issue: 2014
Appears in Collections:IFGW - Artigos e Outros Documentos

Files in This Item:
File SizeFormat 
000341299500042.pdf2.5 MBAdobe PDFView/Open


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.