Graphene—Ni (001) interface study

The interfacial properties for a carbon nanotube on a Ni (001) surface are modeled by a piece of vertical graphene standing on a Ni (001) surface. The interaction between the graphene and the nickel (001) surface is investigated using density functional theory (DFT) calculations. Zigzag type graphene can stand on the hollow sites of the Ni (001) surface along the [linear span]110[linear span] direction. For such a configuration, Ni (001)-graphene interfacial mechanical properties are studied, and we find that Ni-Ni bonds near the interface will break first under tensile strain. C-C bond lengths near the interface are longer than the C-C bonds of graphene, and the charge density of those bonds decrease due to the formation of interfacial Ni-C bonds. It suggests that C-C bonds near the interface may break during the carbon nanotube growth processes.