Adjizian, J.-J., Vlandas, A., Rio, J., Charlier, J.-C. & Ewels, C. P. (2016) Ab initio infrared vibrational modes for neutral and charged small fullerenes (C-20, C-24, C-26, C-28, C-30 and C-60). Philos. Trans. R. Soc. A-Math. Phys. Eng. Sci. 374 20150323.
Added by: Richard Baschera (2017-02-02 14:17:12) Last edited by: Richard Baschera (2017-02-06 15:34:59) |
Type de référence: Article DOI: 10.1098/rsta.2015.0323 Numéro d'identification (ISBN etc.): 1364-503X Clé BibTeX: Adjizian2016 Voir tous les détails bibliographiques |
Catégories: INTERNATIONAL, PMN Mots-clés: bands, c-70, emission features, endohedral metallofullerenes, gas, ir, neon matrices, planetary-nebulae, polycyclic aromatic-hydrocarbons, spectroscopic database Créateurs: Adjizian, Charlier, Ewels, Rio, Vlandas Collection: Philos. Trans. R. Soc. A-Math. Phys. Eng. Sci. |
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Résumé |
{We calculate the infrared (IR) absorption spectra using DFT B3LYP(6-311G) for a range of small closed-cage fullerenes, Cn
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