Bending energy of 2D materials: graphene, MoS 2 and imogolite

The bending process of 2D materials, subject to an external force, is investigated, and applied to graphene, molybdenum disulphide (MoS 2 ), and imogolite. For graphene we obtained 3.43 eV Å 2 per atom for the bending modulus, which is in good agreement with the literature. We found that MoS 2 is ∼1...

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Published inRSC advances Vol. 8; no. 9; pp. 4577 - 4583
Main Authors González, Rafael I., Valencia, Felipe J., Rogan, José, Valdivia, Juan Alejandro, Sofo, Jorge, Kiwi, Miguel, Munoz, Francisco
Format Journal Article
LanguageEnglish
Published England 25.01.2018
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Summary:The bending process of 2D materials, subject to an external force, is investigated, and applied to graphene, molybdenum disulphide (MoS 2 ), and imogolite. For graphene we obtained 3.43 eV Å 2 per atom for the bending modulus, which is in good agreement with the literature. We found that MoS 2 is ∼11 times harder to bend than graphene, and has a bandgap variation of ∼1 eV as a function of curvature. Finally, we also used this strategy to study aluminosilicate nanotubes (imogolite) which, in contrast to graphene and MoS 2 , 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.
ISSN:2046-2069
2046-2069
DOI:10.1039/C7RA10983K