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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Frontiers Media S.A.
2022
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| Materias: | |
| 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 |