2004/05/16 by G. Bilalbegovic, G. Bilalbegović · 55 citations
Chemistry · Materials Science · Physics and Astronomy · #Band gap #Boron and Carbon Nanomaterials Research #Carbon nanotube #Charge (physics) #Chemical physics #Chemistry #Composite material #Computational chemistry #Condensed matter physics #Density functional theory #Magnesium Oxide Properties and Applications #Materials science #Molecular physics #Nanotechnology #Nanotube #Optoelectronics #Oxide #Physics #Pseudopotential #Quantum mechanics #Range (aeronautics) #ZnO doping and properties #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.70.045407
published in Physical Review B 70(4) (American Physical Society)
arxiv created 2004/05/16 · openalex publication_date 2004/07/12 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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\phantom\rule0.2em0exeV 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.