Hydrazine trapping ability of Si12C12 fullerene-like nanoclusters: a DFT study

In this study, the nondissociative hydrazine (N2H4) adsorption on the surface of Si12C12 nanoclusters have been investigated using density functional theory at wB97XD/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 hydrazine uptake capacity of desired nanocage reached up to 25% which are lies in the desirable range for practical applications. The results show that adsorption of hydrazine monomers on Si12C12 nanocage are more appropriate than adsorption of hydrazine dimers.