Investigating size effects in graphene–BN hybrid monolayers: a combined density functional theory-molecular dynamics study

We combine Density Functional Theory (DFT) and classical Molecular Dynamics (MD) simulations to study graphene–boron nitride (BN) hybrid monolayers spanning a wide range of sizes (from 2 nm to 100 nm). Our simulations show that the elastic properties depend on the fraction of BN contained in the mon...

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Detalles Bibliográficos
Autores principales: Oliveira, I. S., Lima, J. S., Freitas, A., Bezerra, C. G., Azevedo, S., Machado, L. D.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2021
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8697127/
https://www.ncbi.nlm.nih.gov/pubmed/35423788
http://dx.doi.org/10.1039/d1ra00316j

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