Artículos de revistas
Mechanical And Structural Properties Of Graphene-like Carbon Nitride Sheets
Registro en:
Rsc Advances. Royal Soc Chemistry, v. 6, p. , 2016.
2046-2069
WOS:000382157700103
10.1039/c6ra14273g
Autor
de Sousa
J. M.; Botari
T.; Perim
E.; Bizao
R. A.; Galvao
Douglas S.
Institución
Resumen
Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) 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. 6 80 Brazilian Agency CAPES Brazilian Agency CNPq Brazilian Agency FAPESP Center for Computational Engineering and Sciences at Unicamp through FAPESP/CEPID Grant [2013/08293-7] CAPES through Science Without Borders program [A085/2013] Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)