Tantalum (Ta) is a valuable and rare metal that is extensively
used in the production of implant materials and high-performance capacitors.
However, a convenient and effective method for the separation of Ta
from other compounds has yet to be developed. On the basis of first-principle
density functional theory (DFT), we simulated the vibrational spectrum
of potassium heptafluorotantalate (K2TaF7).
By performing a dynamics analysis of vibrational modes, we assigned
peaks in infrared (IR) absorption and Raman scattering spectra to
their corresponding vibrations. We focused on the strong IR absorption
peaks of Ta-related vibrational modes in K2TaF7 and concluded that three observed IR absorption peaks, at 285, 315,
and 530 cm–1, are good candidates. Provided with
high power radiation at these three frequencies (at about 8.55, 9.45,
and 15.9 THz), the good efficiency of photon–phonon resonance
absorption will facilitate Ta separation from a compound.