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Type: Artigo
Title: Mechanical and structural properties of graphene-like carbon nitride sheets
Author: Sousa, J. M. de
Botari, T
Perim, E.
Bizao, R. A.
Galvao, Douglas S.
Abstract: Carbon nitride-based nanostructures have attracted special attention (from theory and experiments) due to their remarkable electromechanical properties. In this work we have investigated the mechanical properties of some graphene-like carbon nitride membranes through fully atomistic reactive molecular dynamics simulations. We have analyzed three different structures of these CN families, the so-called graphene-based g-CN, triazine-based g-C3N4 and heptazine-based g-C3N4. The stretching dynamics of these membranes was studied for deformations along their two main axes and at three different temperatures: 10 K, 300 K and 600 K. We show that g-CN membranes have the lowest ultimate fracture strain value, followed by heptazine-based and triazine-based ones, respectively. This behavior can be explained in terms of their differences in density values, topologies and types of chemical bonds. The dependency of the fracture patterns on the stretching directions is also discussed.
Subject: Grafeno
Dinâmica molecular
Nitreto de carbono
Country: Reino Unido
Editor: Royal Society of Chemistry
Citation: Rsc Advances. Royal Soc Chemistry, v. 6, p. , 2016.
Rights: aberto
Identifier DOI: 10.1039/c6ra14273g
Date Issue: 2016
Appears in Collections:IFGW - Artigos e Outros Documentos

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