Spin polarized bonding analysis of endohedral boron nitride nanocages: Density functional theory study

Spin polarized bonding analysis has been performed for B24N24 and its endohedral alkali metal derivatives (M@B24N24, M=Li, Na, K). The method used is density functional theory (DFT) with hybrid functional B3LYP to evaluate spin-polarized natural bond orbitals (NBO). In the spin-polarized endohedral B24N24 models BN σ bonding occupancies decrease and the π bonding interactions vanish in the encapsulated cluster structure. The donor–acceptor interactions of NBOs change due to trapped atom. Encaged alkali atoms impact bonding characteristics of the nanocluster and establish new NBO interactions within the cluster structure.