Magnetism and structure at a vacancy in graphene

TL;DR

This study uses density-functional methods to explore how vacancies affect the electronic structure, bonding, and magnetism in graphene, revealing spin polarization and magnetic transitions.

Contribution

It provides new insights into the magnetic and electronic properties of vacancy-defected graphene, including the effects of periodic vacancy arrays.

Findings

Single-vacancy graphene is spin polarized and flat.

Unpolarized state is non-planar only in finite segments.

Periodic vacancies lead to magnetic and metal-insulator transitions.

Abstract

The electronic structure, bonding and magnetism in graphene containing vacancies are studied using density-functional methods. The single-vacancy graphene ground state is spin polarized and structurally flat. The unpolarized state is non planar only for finite segments. Systems containing periodic arrays of vacancies displays magnetic transitions and metal-insulator transitions.