Vibrational Frequencies of Fullerenes C60and C70under Pressure Studied with a Quantum Chemical Model Including Spatial Confinement Effects

The equilibrium geometry structural and vibrational spectroscopic properties of fullerenes C60 and C70 under high pressure have been studied with a quantum-chemical computational approach in which ab initio calculations on a single fullerene molecule have been carried out within the polarizable continuum model framework to mimic pressure effects. The adopted approach has been revealed effective to explain the geometry variations and the frequency shifts observed experimentally.