Structural and electronic properties of MgO nanotube clusters

TL;DR

This study explores the structural and electronic characteristics of finite MgO nanotube clusters, revealing their insulator nature, stable polygonal stacking, and consistent band gap across different diameters, with charge transfer indicating mixed bonding.

Contribution

It provides the first detailed computational analysis of finite MgO nanotube clusters, highlighting their stable structures and electronic properties using density functional theory.

Findings

MgO nanotubes are insulators with an 8.5 eV band gap.

Optimized structures are slightly distorted stacks of polygons.

Charge transfer suggests mixed ionocovalent bonding.

Abstract

Finite magnesium oxide nanotubes are investigated. Stacks of four parallel squares, hexagons, octagons, and decagons are constructed and studied by the pseudopotential density functional theory within the local-density approximation. Optimized structures are slightly distorted stacks of polygons. These clusters are insulators and the band gap of 8.5 eV is constant over an investigated range of the diameters of stacked polygonal rings. Using the L"owdin population analysis a charge transfer towards the oxygen atoms is estimated as 1.4, which indicates that the mixed ionocovalent bonding exists in investigated MgO nanotubes.