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

TL;DR

This study uses density functional theory to explore how the twist angle between a carbon nanotube and graphene nanoribbon affects their structural, electronic, and magnetic properties, revealing finite magnetic moments due to asymmetrical spin density.

Contribution

First detailed DFT analysis of how twist angle influences structural, electronic, and magnetic properties of carbon nanotube-graphene hybrids.

Findings

Magnetic moments arise from asymmetrical spin density distributions.

Properties such as binding energy and HOMO-LUMO gap depend on twist angle.

Structural parameters like pyramidalization angles vary with twist angle.

Abstract

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.