Effects of Doping on the Vibrational Properties of C₆₀ from First Principles: K₆C₆₀

Abstract

Ab initio calculations of the phonon spectrum of K6C60 are presented, based on the local-density approximation of density-functional theory and on linear response theory. The effects of doping on frequencies and infrared intensities are identified and their physical origin discussed in detail for optically allowed modes. Whereas structural relaxation is primarily responsible for the frequency changes, and especially for the softening of tangential modes, the change in infrared relative intensities is a direct consequence of the electron transfer. The potassium vibrations are found to lie within 60-100 cm−1 and are well decoupled from C60 intramolecular modes. © 1996 The American Physical Society.