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.

Vibrational Frequencies of Fullerenes C60and C70under Pressure Studied with a Quantum Chemical Model Including Spatial Confinement Effects / M., Pagliai; G., Cardini; Cammi, Roberto. - In: JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY. - ISSN 1089-5639. - 118:(2014), pp. 5098-5111. [10.1021/jp504173k]

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

CAMMI, Roberto
2014-01-01

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.
2014
Vibrational Frequencies of Fullerenes C60and C70under Pressure Studied with a Quantum Chemical Model Including Spatial Confinement Effects / M., Pagliai; G., Cardini; Cammi, Roberto. - In: JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY. - ISSN 1089-5639. - 118:(2014), pp. 5098-5111. [10.1021/jp504173k]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11381/2741900
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