BeO nanotube bundle as a gas sensor

The structural and electronic properties of isolated and bundled of (8, 0) Beryllium monoxide nanotube (BeONT) have been studied by the first principles calculations in the framework of the density functional theory (DFT). Results show that the inter-tube interaction in nanotube bundle changes the structural and electronic properties of nanotubes. The effects of H2 molecule gas adsorption on the electronic properties of BeONT bundle are investigation. Adsorption of H2 molecules in BeONT bundle reduced the semiconductor energy gap. Our results show that the BeONT bundle has a good candidate for hydrogen storage and a gas sensor.