Effects of hydrogen adsorption on the properties of double wall BN and (BN)xCy nanotubes

•Hydrogenation induces structural deformation and reduction in the gap energy.•Each H atom induces a deformation with an energetic cost of about 68 meV/atom.•In some cases, desorption of H pairs from the outer wall is observed.

In the present contribution, we apply first-principles calculations, based on the density functional theory, to study the effects of hydrogen adsorption on the structural and electronic properties of boron nitride and hybrid carbon–boron nitride double wall nanotubes. The results demonstrate that the hydrogen decoration induces significant structural deformation and an appreciable reduction in the gap energy. When the number of hydrogen atoms introduced on the outer wall is increased, desorption of hydrogen pairs are observed. The calculations indicate that each adsorbed hydrogen atom induces a structural deformation with an energetic cost of about 68 meV/atom. It is also found that the introduction of hydrogen atoms can be applied as an efficient tool for tuning the electronic properties of such structures.

Graphical abstractLocalized density of states of a hydrogenated double wall boron nitride nanotube. Some hydrogen pairs are desorbed, forming H2 molecules.Figure optionsDownload full-size imageDownload as PowerPoint slide