Structural and electronic properties of MgO nanotube clusters

被引：50

作者：

Bilalbegovic, G ^{[1
]}

机构：

[1] Univ Rijeka, Dept Phys, Rijeka 51000, Croatia

来源：

PHYSICAL REVIEW B | 2004年 / 70卷 / 04期

关键词：

D O I：

10.1103/PhysRevB.70.045407

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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 Lowdin 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.

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页码：045407 / 1

页数：6

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