Calculation of H 2 gas storage for boron nitride and carbon nanotubes studied from the cluster calculation

Abstract

Conditions of H 2 gas storage in B 36N 36 and C 60 clusters, which were considered as a cap structure of boron nitride and carbon nanotubes, were predicted by first-principle single-point energy calculations. As a result of the calculations, H 2 molecules would be introduced from hexagonal rings of the cage structure. BN fullerene materials store H 2 molecules easier than carbon fullerene materials, and its stability for high temperature is expected to be good.