Exploring the Electronic and Mechanical Properties of TPDH-Nanotube: Insights from Ab initio and Classical Molecular Dynamics Simulations

TL;DR

This study investigates the electronic and mechanical properties of TPDH-nanotubes using ab initio and classical molecular dynamics simulations, revealing their stability, chiral dependence, and potential for metallic or semiconducting behavior.

Contribution

It provides a comprehensive analysis of TPDH-NTs' structural stability and mechanical properties, highlighting the influence of chirality and radius, which was not previously explored.

Findings

Young's modulus exceeds 700 GPa for most nanotubes

Mechanical properties depend on chirality and radius

Tetragonal and pentagonal rings influence mechanical response

Abstract

Tetra-Penta-Deca-Hexa-graphene (TPDH) is a new 2D carbon allotrope with attractive electronic and mechanical properties. It is composed of tetragonal, pentagonal, and hexagonal carbon rings. When TPDH-graphene is sliced into quasi-one-dimensional (1D) structures like nanoribbons, it exhibits a range of behaviors, from semi-metallic to semiconducting. An alternative approach to achieving these desirable electronic (electronic confinement and/or non-zero electronic band gap) properties is the creation of nanotubes (TPDH-NT). In the present work, we carried out a comprehensive study of TPDH-NTs combining Density Functional Theory (DFT) and Classical Reactive Molecular Dynamics (MD). Our results show structural stability and a chiral dependence on mechanical properties. Similarly to standard carbon nanotubes, TPDH-NT can be metallic or semiconductor. MD results show Young's modulus values exceeding $700$ GPa, except for nanotubes with very small radii. However, certain chiral TPDH-NTs (n,m) display values both below and above $700$ GPa, particularly for those with small radii. The analyses of the angle and C-C bond length distributions underscore the significance of the tetragonal and pentagonal rings in determining the mechanical response of TPDH-NTs (n,0) and (0,n), respectively.