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(Referência obtida automaticamente do Web of Science, por meio da informação sobre o financiamento pela FAPESP e o número do processo correspondente, incluída na publicação pelos autores.)

Mechanical and structural properties of graphene-like carbon nitride sheets

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Autor(es):
de Sousa, J. M. ; Botari, T. ; Perim, E. ; Bizao, R. A. ; Galvao, Douglas S.
Número total de Autores: 5
Tipo de documento: Artigo Científico
Fonte: RSC ADVANCES; v. 6, n. 80 2016.
Citações Web of Science: 18
Resumo

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. (AU)

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