Structural and electronic properties of MgO nanotube clusters

G. Bilalbegovic

doi:10.1103/PhysRevB.70.045407

Structural and electronic properties of MgO nanotube clusters

Materials Science 2009-11-10 v1

Authors: G. Bilalbegovic

View on arXiv ↗ PDF ↗ DOI ↗

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.

Keywords

MgO nanotubes density functional theory electronic structure band gap charge transfer ionocovalent bonding

Cite

@article{arxiv.cond-mat/0405347,
  title  = {Structural and electronic properties of MgO nanotube clusters},
  author = {G. Bilalbegovic},
  journal= {arXiv preprint arXiv:cond-mat/0405347},
  year   = {2009}
}

Related papers

View all related →