Hydroxyl vacancies in single-walled aluminosilicate and aluminogermanate nanotubes

TL;DR

This theoretical study explores hydroxyl vacancies in aluminosilicate and aluminogermanate nanotubes, revealing localized electronic states, magnetization variations, and implications for their use as insulating coatings in nanodevices.

Contribution

First theoretical analysis of hydroxyl vacancies in these nanotubes, detailing their electronic, magnetic, and electrostatic effects and potential applications.

Findings

Vacancies create localized states in the band gap.

Magnetization states depend on composition and defect side.

Defects influence electrostatic polarization and reactivity.

Abstract

We report the first theoretical study of hydroxyl vacancies in aluminosilicate and aluminogermanate single-walled metal-oxide nanotubes. The defects are modeled on both sides of the tube walls and lead to occupied and empty states in the band gap which are highly localized both in energy and in real space. We find different magnetization states depending on both the chemical composition and the specific side with respect to the tube cavity. The defect-induced perturbations to the pristine electronic structure are related to the electrostatic polarization across the tube walls and the ensuing change in Br{\o}nsted acid-base reactivity. Finally, the capacity to counterbalance local charge accumulations, a characteristic feature of these systems, is discussed in view of their potential application as insulating coatings for one-dimensional conducting nanodevices.