High coverage of hydrogen on a (10,0) single-walled boron nitride nanotube

Abstract

The binding energy of hydrogen atoms to a (10,0) single-walled boron nitride nanotube (SWBNNT) is calculated at 25%, 50%, 75%, and 100% coverage using the density functional theory. The average binding energy is highest at 50% coverage when the H atoms are adsorbed on the adjacent B and N atoms along the tube axis and the value is $\ensuremath{-}53.93\phantom{\rule{0.3em}{0ex}}\mathrm{kcal}∕\mathrm{mol}$, which is similar to half of the $\mathrm{H}\mathrm{H}$ binding energy. Also, the band gap $(\ensuremath{-}4.29\phantom{\rule{0.3em}{0ex}}\mathrm{eV})$ of the pristine (10,0) SWBNNT is decreased up to $\ensuremath{-}2.01\phantom{\rule{0.3em}{0ex}}\mathrm{eV}$ for the H-adsorbed BNNT with 50% coverage.