Structural and electronic properties of MgO nanotube clusters

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.