Naslov
Structural and electronic properties of MgO nanotube clusters

Autori
Bilalbegović, Goranka

Izvornik
Physical review. B, Condensed matter and materials physics (1098-0121) 70 (2004), 4;

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
nanotehnologija; nanotubice; klasteri; nanočestice; nanostrukture; MgO; teorija funkcionala gustoće. elektronska struktura
(nanotechnology; nanotubes; clusters; MgO; density functional electronic structure calculations; nanostructures)

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Fizika

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