Modeling complexes of NH3 molecules confined in C60 fullerene

In this paper, we investigate the possibility of the formation of endohedral complexes between NH3 molecules and C60 fullerene by using ab initio density functional theory calculations. The obtained results indicate that only one NH3 molecule being incorporated inside the C60 cage can form the stable complex. It is shown also that although structures with a large amount of encapsulated ammonia are highly endothermic, they have metastable structures. We show that for NNH3 = 8 the capsule side wall eventually breaks and the mechanism of its breaking is studied by first principles molecular dynamics simulation at room temperature thus, this complex seems to be highly improbable.