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.
Titolo: | Vibrational and dielectric properties of C60 from density‐functional perturbation theory |
Autori: | Giannozzi, P.; Baroni, S. |
Rivista: | |
Data di pubblicazione: | 1994 |
Volume: | 100 |
Fascicolo: | 11 |
Pagina iniziale: | 8537 |
Pagina finale: | 8539 |
Digital Object Identifier (DOI): | 10.1063/1.466753 |
Appare nelle tipologie: | 1.1 Journal article |
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