Reactivity descriptors of encapsulated B24N24 nanocages: A DFT methodology

The purpose of this study is to probe the DFT based chemical reactivity parameter, electrophilicity index as a possible molecular engineering of endohedral BN-nanocages. The structure and electronic properties of endohedral boron nitride nanocages have been investigated as a function of encaged alkali atom using density functional theory. We have calculated and analyzed basic characteristic related to the reactive behavior, such as chemical hardness, chemical potential, vertical electron affinity, and vertical ionization potential, as well as the global electrophilicity index, ω(I,A) of the encapsulated B24N24 nanocages