Hydrogen adsorption on hexagonal silicon nanotubes

Details Hydrogen adsorption on hexagonal silicon nanotubes Hydrogen adsorption on hexagonal silicon nanotubes

2009-01-08

arxiv.org/abs/0901.1029v1

Solid State Communications 148, 469 (2008)

Physics

Condensed Matter

Materials Science

Scientific paper

We present a first-principles study of geometrical structure and energetics of hydrogen adsorbed on hexagonal single-walled silicon nanotubes (SiNTs). The adsorption behaviors of hydrogen molecules in SiNTs are investigated. The binding energies for the most stable physisorbed configurations are calculated to be less than 0.1 eV. The energy barriers are also investigated for dissociation of H2 molecules. Finally, we consider encapsulation of H2 molecules in SiNTs. The possibility of SiNTs as hydrogen storage materials is discussed.

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