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 alkali atom inside the nanocage using density functional theory. We have calculated and analyzed basic characteristic related to the reactive behavior, such as HOMO-LUMO band gap, chemical hardness, chemical potential, vertical electron affinity, and vertical ionization potential, as well as the global electrophilicity index, x(I, A) of the encapsulated B 24 N 24 nanocages. We also investigated the MQZVP basis set effect on total electronic energy of the clusters.
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