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

Giannozzi, P.
•
Baroni, S.
1994
  • journal article

Periodico
THE JOURNAL OF CHEMICAL PHYSICS
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.
DOI
10.1063/1.466753
WOS
WOS:A1994NN73100079
Archivio
http://hdl.handle.net/20.500.11767/15946
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-0542450799
Diritti
metadata only access
Soggetti
  • Electric polarizabili...

  • Fullerene

  • Dielectric properties...

  • Settore FIS/03 - Fisi...

Web of Science© citazioni
185
Data di acquisizione
Mar 27, 2024
Visualizzazioni
1
Data di acquisizione
Jun 8, 2022
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