A comparison between density functional theory calculations and the additive schemes of polarizabilities of the Li-F-decorated BN cages

Density functional calculations are performed to investigate the polarizabilities of the LiF decorated B12N12 cages (B12N12LinFn derivatives, n=1-12). The mean polarizability of LiF decorated B12N12 cages (23.455-238.882 Å3) is higher than that of B12N12 (20.831 Å3). DFT calculations have shown that polarizabilities of LiF decorated B12N12 cages marginally depend on the position and the number of decorated LiF units. Polarizabilities of B12N12LinFn cages grow linearly with the increase of the number of LiF units decorated. We also use depression of polarizability to characterize the polarizabilities of these cages. A linear relation is found between the polarizability and the number of added units, which could be significant in the design of decorated BN cages with polar characteristics.