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

Abstract

Spin polarized bonding analysis has been performed for B 24N 24 and its endohedral alkali metal derivatives (M@B 24N 24, 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 B 24N 24 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.