TY - JOUR
T1 - Bending energy of 2D materials
T2 - Graphene, MoS2 and imogolite
AU - González, Rafael I.
AU - Valencia, Felipe J.
AU - Rogan, José
AU - Valdivia, Juan Alejandro
AU - Sofo, Jorge
AU - Kiwi, Miguel
AU - Munoz, Francisco
N1 - Funding Information:
This work was supported by the Fondo Nacional de Inves-tigaciones Cientícas y Tecnológicas (FONDECYT, Chile) under grants #1150806 (FM), #1150718 (JAV), #1160639 and #1130272 (MK and JR), and Financiamiento Basal para Centros Cientícos y Tecnológicos de Excelencia CEDENNA (JR, JAV, FM, FV, RG and MK). FV was supported by the CONICYT Doctoral Fellowship grant #21140948.
Publisher Copyright:
© The Royal Society of Chemistry 2018.
PY - 2018
Y1 - 2018
N2 - 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.
AB - 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.
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U2 - 10.1039/c7ra10983k
DO - 10.1039/c7ra10983k
M3 - Article
AN - SCOPUS:85041318192
SN - 2046-2069
VL - 8
SP - 4577
EP - 4583
JO - RSC Advances
JF - RSC Advances
IS - 9
ER -