Nanomaterials: Application & Properties, 9th International Conference on Nanomaterials: Applications & Properties '2019

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Interaction of Single Walled Carbon Nanotube with Graphene: Quantum-Chemical Calculation and Molecular Dynamics Study
Maksym Karachevtsev, Stepan Stepanian, Victor Karachevtsev, Ludwik Adamowicz

Last modified: 2019-08-29

Abstract


Binding of 1D carbon nanotubes with 2D graphene family is able to form 3D nanostructures with significantly improved electrical, mechanical, optical and thermal properties, that explain a huge attention of researchers to these nanohybrids. In this work the hybridization of single walled carbon nanotube with graphene (SWNT-Gr) was studied using the B3LYP(GD3BJ) method and molecular dynamics (MD) simulation in vacuum and an aqueous environment. Different arrangements of graphene nanoribbon on SWNTs of different diameters are considered. The interaction energy of graphene hexagons stacked with the SWNT surface provided by MD in vacuum and in water environment was estimated. Structure of SWNT-Gr hybrids was analyzed in detail by DFT calculation and the energy interaction between components of hybrids was determined.

Keywords


carbon nanotube, graphene, nanohybrid, DFT calculations, molecular dynamics simulation.