Hydrogen storage behavior of C116 system—AM1 treatment

The strong dimer of C60, C116, is considered for the hydrogen storage purpose. Its molecular structure possesses three distinct compartments. By using two different techniques at the molecular level, various numbers of hydrogen molecules are inserted into C116 molecule and then the corresponding composite systems are geometry optimized by using a semiempirical quantum chemical method (AM1-RHF approach) and the distribution of the hydrogens among the compartments are investigated. All the structures have been found to be stable but endothermic in nature.