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Polycyclic Aromatic Hydrocarbons Adsorption onto Graphene: A DFT and AIMD Study

Density functional theory (DFT) calculations and ab-initio molecular dynamics (AIMD) simulations were performed to understand graphene and its interaction with polycyclic aromatic hydrocarbons (PAHs) molecules. The adsorption energy was predicted to increase with the number of aromatic rings in the...

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Detalles Bibliográficos
Autores principales:	Li, Bing, Ou, Pengfei, Wei, Yulan, Zhang, Xu, Song, Jun
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2018
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5978103/ https://www.ncbi.nlm.nih.gov/pubmed/29751556 http://dx.doi.org/10.3390/ma11050726

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