Structural and electronic properties of MgO nanotube clusters (CROSBI ID 106349)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Bilalbegović, Goranka
engleski
Structural and electronic properties of MgO nanotube clusters
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 Löwdin 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.
nanotechnology; nanotubes; clusters; MgO; density functional electronic structure calculations; nanostructures
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Podaci o izdanju
70 (4)
2004.
045407-1 045407--x
objavljeno
1098-0121