The vibrational frequencies and electric polarizability of the C-60 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 frquencies and vibrational eigenvectors) which are not easily accessible to experiments.

Vibrational and dielectric properties of C60 from density‐functional perturbation theory / Giannozzi, P.; Baroni, S.. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 100:11(1994), pp. 8537-8539. [10.1063/1.466753]

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

Giannozzi, P.;Baroni, S.
1994-01-01

Abstract

The vibrational frequencies and electric polarizability of the C-60 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 frquencies and vibrational eigenvectors) which are not easily accessible to experiments.
1994
100
11
8537
8539
Giannozzi, P.; Baroni, S.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/15946
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