Effect of Twist Angle on Structural, Electronic and Magnetic Properties of Carbon Nano Hybrids: A DFT Study

Density functional calculations of hybrids consisting of a single wall carbon nanotube and a graphene nanoribbon have been performed. We consider the dependence of the structural, electronic and magnetic properties of the hybrids on the twist angle between their subunits. We calculated the binding e...

Full description

Saved in:
Bibliographic Details
Published in:arXiv.org 2020-06
Main Authors: Sharma, Amrish, Kaur, Sandeep, Sharma, Hitesh, Kapila, Neha, Jindal, V K, Bubanja, Vladimir, Mudahar, Isha
Format: Article
Language:English
Subjects:
Density
Graphene
Magnetic moments
Magnetic properties
Magnetism
Mathematical analysis
Molecular orbitals
Single wall carbon nanotubes
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Density functional calculations of hybrids consisting of a single wall carbon nanotube and a graphene nanoribbon have been performed. We consider the dependence of the structural, electronic and magnetic properties of the hybrids on the twist angle between their subunits. We calculated the binding energies, pyramidalization angles, Mulliken charge, and HOMO-LUMO gaps as functions of the twist angle. We find that, owing to the asymmetrical spin density distributions of their subunits, the hybrids have finite magnetic moments.
ISSN:2331-8422