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

@inproceedings{Ayub2016ArePN,
  title={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},
  author={Khurshid Ayub},
  year={2016}
}
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. The adsorption energies of alkali metals in nano-cages are calculated, and correlated with the size of the nano-cages and alkali atoms. Distortion (expansion) of the nano-cages caused by alkali metal encapsulation was estimated through distortion energy. The… CONTINUE READING