(Microsoft Word - IMECS2012_nitrogen_graphene20111130_1_\210\311\223\241\217C\220\263.doc)
نویسندگان
چکیده
We investigated the mechanical properties of nitrogen-containing graphene under tensile loading via molecular dynamics (MD) simulations. In the MD simulation, we used three types of potential functions: the second–generation reactive empirical bond order (REBO) potential for covalent C–C bonds, the Tersoff potential for covalent C–N bonds, and the Lennard–Jones potential for the interlayer interaction of graphite. The effects of nitrogen content and different distributions of nitrogen atoms in graphene on its properties were studied. It was found that a nitrogen content of up to 4% had little effect on the mechanical properties of graphene except when two nitrogen atoms contained in graphene adjoined each other.
منابع مشابه
Microsoft Word - 00051149.DOC
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