Vibrational and dielectric properties of C60 from density-functional perturbation theory

Abstract

The vibrational frequencies and electric polarizability of the C₆₀ molecule, both in the gaseous and in the solid phases, are calculated from first principles using density‐functional perturbation theory. This method also allows us to obtain the infrared and Raman activities which had never been calculated before. Our results are in excellent agreement with existing experimental data, and they provide accurate predictions for those quantities (such as silent‐mode frequencies and vibrational eigenvectors) which are not easily accessible to experiments.