In this study, the non dissociative hydrazine (N2H4) adsorption on the surface of Si12C12 nanoclusters have been investigated usingdensityfunctionaltheoryatwB97XD/6-31G(d)computational level. It is shown that Si12C12 nanocage can hold up to five N2H4 molecules with the maximum average adsorption energy per hydrazine molecule of −46.11 kcal/mol. The calculated hydrazineuptakecapacityofdesirednanocagereachedupto25% which are lies in the desirable range for practical applications. TheresultsshowthatadsorptionofhydrazinemonomersonSi12C12 nanocage are more appropriate than adsorption of hydrazine dimers.
