Influence of Noble Gas Atoms on B12N12 Fullerene: A DFT Study

Density functional theory methodology has been used to study the effect of noble gas atoms (Ng = He, Ne, Ar) on B12N12 fullerene cage by their encapsulation in it. The distortion energy, boundary-crossing barrier and UV-visible absorption spectra of He@B12N12, Ne@B12N12 and Ar@B12N12 have been investigated. We have found that the distortion energy and boundary-crossing barrier is minimum in case of He incorporation inside B12N12 and highest for Ar atom, which means trapping He atom would be much easier as compared to Ne and Ar atom in B12N12 fullerene. In addition, the UV-visible absorption spectra show that these fullerenes can be used in UV light protection devices, since their highest absorption takes place at the UV region of the electromagnetic spectra.