  Using first-principle density functional theory, we investigated the hydrogen
storage capacity of Li functionalized adamantane. We showed that if one of the
acidic hydrogen atoms of adamantane is replaced by Li/Li+, the resulting
complex is activated and ready to adsorb hydrogen molecules at a high
gravimetric weight percent of around ~ 7.0 %. Due to polarization of hydrogen
molecules under the induced electric field generated by positively charged
Li/Li+, they are adsorbed on ADM.Li/Li+ complexes with an average binding
energy of ~ -0.15 eV/H2, desirable for hydrogen storage applications. We also
examined the possibility of the replacement of a larger number of acidic
hydrogen atoms of adamantane by Li/Li+ and the possibility of aggregations of
formed complexes in experiments. The stabilities of the proposed structures
were investigated by calculating vibrational spectra and doing MD simulations.
