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 fullerene and graphene fragments as well as chiral/achiral single-walled carbon nanotubes (SWCNTs) with a subnanometer diameter is constructed. The island type refers to the presence of inhomogeneously distributed local regions with increased density of the nanomaterial in the structure of the composite. The effect of the concentration of nanotubes in the composite on the volume compressibility and electronic properties is investigated. It is found that an increase in the mass fraction of SWCNTs in the composite leads to a decrease in the coefficient of volume compressibility and, at the same time, improvement in the conductive properties. Classical molecular dynamics and the density functional based tight binding (DFTB) method with the use of dispersive energy correction are used for the physically correct description of individual fragments of the composite which are not covalently bound.