The phonon dispersion relations and IR spectrum of a C20-based solid recently identified experimentally [Iqbal et al., Eur. Phys. J. B 31, 509 (2003)] have been computed by density functional perturbation theory. Other competitive structures made by assembling C20 clusters have been considered as well. In particular, we have computed the structure and the Raman spectra of two-dimensional polymeric phases of hydrogenated C20 clusters which might be formed under different synthesis conditions. Fingerprints of the different phases have been identified in the vibrational spectra which could be used in the experimental search of C20-based solids.
Spagnolatti, I., Mussi, A., Bernasconi, M., Benedek, G. (2004). Vibrational properties of C20-based solids. THE EUROPEAN PHYSICAL JOURNAL. B, CONDENSED MATTER PHYSICS, 37(2), 143-148 [10.1140/epjb/e2004-00040-2].
Vibrational properties of C20-based solids
BERNASCONI, MARCO;BENEDEK, GIORGIO
2004
Abstract
The phonon dispersion relations and IR spectrum of a C20-based solid recently identified experimentally [Iqbal et al., Eur. Phys. J. B 31, 509 (2003)] have been computed by density functional perturbation theory. Other competitive structures made by assembling C20 clusters have been considered as well. In particular, we have computed the structure and the Raman spectra of two-dimensional polymeric phases of hydrogenated C20 clusters which might be formed under different synthesis conditions. Fingerprints of the different phases have been identified in the vibrational spectra which could be used in the experimental search of C20-based solids.
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