Sami Publishing Company (SPC)Journal of Applied Organometallic Chemistry2783-12721320210701A comparison between density functional theory calculations and the additive schemes of polarizabilities of the Li-F-decorated BN cages12513313599010.22034/jaoc.2021.292384.1027ENMaryamAnafchehDepartment of Chemistry, Faculty of Physics & Chemistry, Alzahra University, Tehran, Iran0000-0002-3409-9796Journal Article20210627We have applied density functional theory calculations to study 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) are higher than that of B12N12 (20.831 Å3). DFT calculations are shown that polarizabilities of LiF decorated B12N12 cages marginally depend on the position of decorated LiF units and are determined by the number of LiF units. The polarizabilities of B12N12LinFn cages grow linearly with the increase of n, and are characterized by depression of polarizability. The equation depicting the polarizability as a function of the number of added units has been developed which may be important in the design of decorated BN cages with polar characteristics.http://jaoc.samipubco.com/article_135990_986a79402b58e94b536a069dd251fbbe.pdf