Nima Karachi - Department of Chemistry, Islamic Azad University, Marvdasht Branch, Marvdasht
Asadollah Boshra۲ - Nanoscience Computation Lab, Islamic Azad University, Boroujerd Branch, Boroujerd, Iran
Maryam Goudarzi - Master of Science Student, Department of Chemistry, Science and Research Branch, Islamic Azad University,

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