title: Vibrational frequencies of fullerenes C60 and C70 under pressure studied with a quantum chemical model including spatial confinement effects.
abstract: 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.
authors.affiliation: Dipartimento di Chimica "Ugo Schiff", Università degli Studi di Firenze , via della Lastruccia 3, 50019 Sesto Fiorentino, Florence, Italy.
authors.forename: Marco
authors.initials: M
authors.lastname: Pagliai
authors.forename: Gianni
authors.initials: G
authors.lastname: Cardini
authors.forename: Roberto
authors.initials: R
authors.lastname: Cammi