Bending energy of 2D materials: graphene, MoS2 and imogolite
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The bending process of 2D materials, subject to an external force, is investigated, and applied to graphene, molybdenum disulphide (MoS2), and imogolite. For graphene we obtained 3.43 eV angstrom(2) per atom for the bending modulus, which is in good agreement with the literature. We found that MoS2 is similar to 11 times harder to bend than graphene, and has a bandgap variation of similar to 1 eV as a function of curvature. Finally, we also used this strategy to study aluminosilicate nanotubes (imogolite) which, in contrast to graphene and MoS2, present an energy minimum for a finite curvature radius. Roof tile shaped imogolite precursors turn out to be stable, and thus are expected to be created during imogolite synthesis, as predicted to occur by self-assembly theory.
Fondo Nacional de Investigaciones Cienticas y Tecnologicas (FONDECYT, Chile) 1150806 1150718 1160639 1130272 Financiamiento Basal para Centros Cienticos y Tecnologicos de Excelencia CEDENNA CONICYT Doctoral Fellowship grant 21140948
Artículo de publicación ISI
Quote ItemRSC Avances Volumen: 8 Número: 9 Páginas: 4577-4583
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