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TThe stability of Ngn@B12N12 and Ngn@B16N16 systems is assessed through adensity functional study and ab initio simulation. Although they are found tobe thermodynamically unstable with respect to the dissociation of individual Ngatoms and parent cage, ab initio simulation reveals that except Ne2@B12N12 theyare kinetically stable to retain their structures intact throughout thesimulation time (500 fs). The Ne2@B12N12 cage dissociates and the Ne atoms getseparated as the simulation proceeds. The He-He unit undergoes translation,rotation and vibration inside the cavity of B12N12 and B16N16 cages. Electrondensity analysis (Atoms-in-Molecule (AIM)) shows that there is some degree ofcovalent character in He-He bond (Wc type) of He2@B12N12. In case ofHe2@B16N16, the He-He interaction is mostly of noncovalent type (Wn). In manycases, especially for the heavier Ng atoms the Ng-N/B bonds are found to be ofcovalent type or at least having some degree of covalent character. But Wibergbond indices show zero bond order in He-He bond and very low bond order incases of Ng-N/B bonds. Energy decomposition analysis (EDA) provides furtherinsights into the bonding among the Ng atoms and the cage. The change in chargedistribution, radius, hardness, electrophilicity and polarizability impliesthat they possess different properties and reactivity from their parentmoieties. The HOMO energies of He2 units in He2@B12N12 and He2@B16N16 aresignificantly higher than that in free He atoms. Their kinetic stability anddifferent calculated properties imply that the He-He interaction and Ng-N/Binteraction may be considered as chemical bonds according to the IUPACdefinition.

Does Confinement Force Marriage between Two Unwilling Partners?: A Case Study of He2@BmNm (m=12, 16)