Ab-initio Investigation of Band Structure of Graphene Nanoribbons Encapsulated in Single-Wall Carbon Nanotubes

摘要

In this work we ab-initio investigated the band structures of graphene nanoribbons encapsulated in single-wall carbon nanotubes (GNR@SWNT). The calculations have been performed using the density functional theory (DFT) with decomposition of electronic wave functions into plane waves as implemented in Quantum Espresso software package. A special software has been developed for this work. The pseudopotential method has been used for some computations. The data have been compared with the results of DFT calculations. Our calculations have shown that the relaxed cross-section of the nanotube transforms from circular to oval shape after inserting the nanoribon. This distortion of the nanotube leads to splitting of the dispersion curve corresponding to π-electron of the nanotube. Other electronic dispersion lines of the nanoribbons inside the nanotubes look like a superposition of the band structures of standing alone GNR and SWNT. The obtained data are in a good agreement with the published works.