Mechanical and Electronic Properties of a Carbon Composite 3D Nanomaterial with an Island-Type Topology

Abstract

An atomistic model of a carbon composite 3D nanomaterial with an island-type topology based on fullerenes, graphene fragments and chiral/achiral single-walled carbon nanotubes (SWCNTs) of subnanometer diameter is constructed. The island type refers to the presence in a composite structure of inhomogeneously distributed local regions with increased density of nanomaterial. The effect of the concentration of nanotubes in the composite on the volumetric compressibility and electronic properties is investigated. It has been found that an increase in the mass fraction of SWCNT in the composite leads to a decrease in the volume compression ratio and, at the same time, to an improvement in the conductive properties. Classical molecular dynamics and the density functional based tight binding (DFTB) method with the use of energy dispersion correction are used for the physically correct descri ption of individual fragments of the composite that are not covalently bonded.