Interaction of Single Walled Carbon Nanotube with Graphene: Quantum-Chemical Calculation and Molecular Dynamics Study

Maksym Karachevtsev, Stepan Stepanian, Victor Karachevtsev, Ludwik Adamowicz

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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.

Original languageEnglish (US)
Title of host publicationProceedings of the 2019 IEEE 9th International Conference on Nanomaterials
Subtitle of host publicationApplications and Properties, NAP 2019
PublisherInstitute of Electrical and Electronics Engineers Inc.
ISBN (Electronic)9781728128306
DOIs
StatePublished - Sep 2019
Event9th IEEE International Conference on Nanomaterials: Applications and Properties, NAP 2019 - Odesa, Ukraine
Duration: Sep 15 2019Sep 20 2019

Publication series

NameProceedings of the 2019 IEEE 9th International Conference on Nanomaterials: Applications and Properties, NAP 2019

Conference

Conference9th IEEE International Conference on Nanomaterials: Applications and Properties, NAP 2019
CountryUkraine
CityOdesa
Period9/15/199/20/19

Keywords

  • Carbon nanotube
  • DFT calculations
  • Graphene
  • Molecular dynamics simulation
  • Nanohybrid

ASJC Scopus subject areas

  • Mechanics of Materials
  • Materials Science (miscellaneous)
  • Ceramics and Composites
  • Electronic, Optical and Magnetic Materials
  • Surfaces, Coatings and Films

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  • Cite this

    Karachevtsev, M., Stepanian, S., Karachevtsev, V., & Adamowicz, L. (2019). Interaction of Single Walled Carbon Nanotube with Graphene: Quantum-Chemical Calculation and Molecular Dynamics Study. In Proceedings of the 2019 IEEE 9th International Conference on Nanomaterials: Applications and Properties, NAP 2019 [9075621] (Proceedings of the 2019 IEEE 9th International Conference on Nanomaterials: Applications and Properties, NAP 2019). Institute of Electrical and Electronics Engineers Inc.. https://doi.org/10.1109/NAP47236.2019.216982