Received: September 24, 2007

In Final Form: November 23, 2007

Abstract:

The structural and electronic characteristics of fully hydrogenated boron nitride nanotubes have been determined by quantum chemical methods. Single-walled nanotubes up to and over 10 nm in diameter have been fully optimized by periodic B3LYP calculations, made possible by utilization of line group symmetries. The preferred fully exo-hydrogenated boron nitride nanotubes have diameters below 1 nm. Partial endo-hydrogenation is shown to stabilize large boron nitride nanotubes, producing energetically favored tubes with diameters of 3.5 nm. The calculated band gaps suggest the perhydrogenated boron nitride nanotubes to be insulators, the band gaps being practically equal for zigzag and armchair tubes.

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