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Crystalline Ni(3)C as both carbon source and catalyst for graphene nucleation: a QM/MD study

Graphene nucleation from crystalline Ni(3)C has been investigated using quantum chemical molecular dynamics (QM/MD) simulations based on the self-consistent-charge density-functional tight-binding (SCC-DFTB) method. It was observed that the lattice of Ni(3)C was quickly relaxed upon thermal annealin...

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Detalles Bibliográficos
Autores principales:	Jiao, Menggai, Li, Kai, Guan, Wei, Wang, Ying, Wu, Zhijian, Page, Alister, Morokuma, Keiji
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Nature Publishing Group 2015
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4648399/ https://www.ncbi.nlm.nih.gov/pubmed/26169042 http://dx.doi.org/10.1038/srep12091

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