Molecular orbital calculations of hydrogen storage in carbon and boron nitride clusters

Hydrogen gas storage ability in carbon and boron nitride (BN) clusters was investigated by molecular orbital calculations. From single point energy calculations, H2 molecules would enter from hexagonal rings of C60 and B36N36 clusters and octagonal rings of B24N24 cluster because of lower energy barrier. Chemisorption calculation of hydrogen for BN clusters showed that hydrogen bonding with nitrogen atoms was more stable than that with boron atoms. Stability of H2 molecules in BN clusters seems to be higher than that of carbon clusters.