TY - GEN
T1 - Interaction of Single Walled Carbon Nanotube with Graphene
T2 - 9th IEEE International Conference on Nanomaterials: Applications and Properties, NAP 2019
AU - Karachevtsev, Maksym
AU - Stepanian, Stepan
AU - Karachevtsev, Victor
AU - Adamowicz, Ludwik
N1 - Publisher Copyright:
© 2019 IEEE.
PY - 2019/9
Y1 - 2019/9
N2 - 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.
AB - 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.
KW - Carbon nanotube
KW - DFT calculations
KW - Graphene
KW - Molecular dynamics simulation
KW - Nanohybrid
UR - http://www.scopus.com/inward/record.url?scp=85084601861&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85084601861&partnerID=8YFLogxK
U2 - 10.1109/NAP47236.2019.216982
DO - 10.1109/NAP47236.2019.216982
M3 - Conference contribution
AN - SCOPUS:85084601861
T3 - Proceedings of the 2019 IEEE 9th International Conference on Nanomaterials: Applications and Properties, NAP 2019
BT - Proceedings of the 2019 IEEE 9th International Conference on Nanomaterials
PB - Institute of Electrical and Electronics Engineers Inc.
Y2 - 15 September 2019 through 20 September 2019
ER -