Structural, electronic and magnetic properties of vacancies in single-walled carbon nanotubes

TL;DR

This study uses spin-density functional calculations to analyze how monovacancies and divacancies affect the stability, electronic, and magnetic properties of single-walled carbon nanotubes, revealing defect-induced magnetism and electronic transitions.

Contribution

It provides a detailed computational analysis of vacancy defects in different CNT types, highlighting their magnetic and electronic behavior changes.

Findings

Monovacancies induce ferromagnetism with magnetic moments of 0.3 to 0.8 μB.

Divacancies lead to non-magnetic, semiconducting CNTs with a 0.15 eV energy gap.

Vacancy type influences whether CNTs remain metallic or become semiconductors.

Abstract

The stability and properties of the monovacancy and the divacancy in single-walled carbon nanotubes (CNTs) are addressed by spin-density functional calculations. We study these defects in four nanotubes, the armchair (6,6) and (8,8) and the zigzag (10,0) and (14,0), which have diameters of about 8 and 11 \AA, respectively. We also study different defect concentrations along the tube axis by increasing the supercell in this direction in order to have one defect every 13 and 26 \AA of CNT length. Our results show that in the equilibrium geometry CNTs with a monovacancy exhibit ferromagnetism with magnetic moments ranging from 0.3 to 0.8 $\mu_{\rm B}$. On the other hand, CNTs with a divacancy do not exhibit magnetism due to the full reconstruction around the defect where all C atoms are three coordinated. We observe that the presence of a monovacancy does not change drastically the CNT electronic properties, preserving their corresponding metallic or semiconducting character. However, for the divacancy both armchair and zigzag CNT become semiconductors exhibiting a energy gap of about 0.15 eV.