Ab initio Calculations of the electronic properties in the SWCNT (4,4)

Jesús R. Marquina Castellanos, Jesús A. González Gómez

Resumen


We have made calculations of the structural and electronic properties of a carbon nanotube "armchair" (4.4) with the functional theory density in the generalized gradient approximation (GGA) using the code SIESTA. The relaxed geometry actually shows a structure whose lengths and bond angles differ from the configuration of the graphene rolled sheet. The electronic band structure along with the density of states effectively confirms that this is a metallic nanotube

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