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

We have applied density functional theory calculations to study the polarizabilities of the LiF decorated B۱۲N۱۲ cages (B۱۲N۱۲LinFn derivatives, n=۱-۱۲). The mean polarizability of LiF decorated B۱۲N۱۲ cages (۲۳.۴۵۵-۲۳۸.۸۸۲ Å۳) are higher than that of B۱۲N۱۲ (۲۰.۸۳۱ Å۳). DFT calculations are shown that polarizabilities of LiF decorated B۱۲N۱۲ cages marginally depend on the position of decorated LiF units and are determined by the number of LiF units. The polarizabilities of B۱۲N۱۲LinFn 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.

کلیدواژه ها:

Polarizability ، BN cage ، additive schemes ، DFT