  This paper presents a detailed study of the hydrogen adsorption properties of
small silicon-lithium binary nanoclusters. The stabilities of H2 adsorbed
binary clusters are assured by maximum hardness and minimum electrophilicity
principle. Detail computational studies demonstrate that each Li in Si4Li,
Si4Li2 and Si4Li3 binary clusters can adsorb a maximum of 5H2, 4H2 and 3H2
molecules respectively, resulting in a total gravimetric density of 7.8%, 11.3%
and 12%. The adsorption energy is observed to be in the range of 0.12eV-0.17eV,
indicating that the adsorption of H2 molecules occurs in a quasi-molecular
fashion via physisorption. Hence, our study concludes that the studied silicon
-lithium binary clusters can be considered as potential candidates for hydrogen
storage systems.
