Evaluating the performance of ReaxFF potentials for sp(2) carbon systems (graphene, carbon nanotubes, fullerenes) and a new ReaxFF potential

We study the performance of eleven reactive force fields (ReaxFF), which can be used to study sp(2) carbon systems. Among them a new hybrid ReaxFF is proposed combining two others and introducing two different types of C atoms. The advantages of that potential are discussed. We analyze the behavior...

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Detalles Bibliográficos
Autores principales: Fthenakis, Zacharias G., Petsalakis, Ioannis D., Tozzini, Valentina, Lathiotakis, Nektarios N.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2022
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9465816/
https://www.ncbi.nlm.nih.gov/pubmed/36105305
http://dx.doi.org/10.3389/fchem.2022.951261

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9465816/
https://www.ncbi.nlm.nih.gov/pubmed/36105305
http://dx.doi.org/10.3389/fchem.2022.951261

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