Bending energy of 2D materials: graphene, MoS2 and imogolite

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 Å2 per atom for the bending modulus, which is in good agreement with the literature. We found that MoS2 is ∼11 ti...

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Bibliographic Details
Published in:RSC advances 2018-01, Vol.8 (9), p.4577-4583
Main Authors: González, Rafael I, Valencia, Felipe J, Rogan, José, Valdivia, Juan Alejandro, Sofo, Jorge, Kiwi, Miguel, Munoz, Francisco
Format: Article
Language:English
Subjects:
Aluminosilicates
Aluminum silicates
Bending modulus
Chemistry
Curvature
Graphene
Molybdenum disulfide
Self-assembly
Two dimensional materials
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Summary: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 Å2 per atom for the bending modulus, which is in good agreement with the literature. We found that MoS2 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 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.
ISSN:2046-2069
2046-2069
DOI:10.1039/c7ra10983k