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

摘要

Spin polarized bonding analysis has been performed for B_(24)N _(24) and its endohedral alkali metal derivatives (M@B _(24)N_(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_(24)N _(24) models BN σ bonding occupancies decrease and the π bonding interactions vanish in the encapsulated cluster structure. The donoracceptor 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.