Are phosphide nano-cages better than nitride nano-cages? A kinetic, thermodynamic and non-linear optical properties study of alkali metal encapsulated X12Y12 nano-cages

Density functional theory calculations have been performed for alkali metal encapsulated X₁₂Y₁₂ nano-cages (X = B, Al and Y = N, P) to evaluate their stability, boundary crossing barriers and optical (linear and non-linear) properties.