We present a calculation of the vibrational spectrum of the C60 cluster by means of an adiabatic bond-charge model, which is directly derived from a calculation reproducing the intralayer phonons in crystalline graphite. Despite the very restricted number of adjustable parameters (four), the fourteen experimental Raman and infrared-active frequencies are reproduced within 3.0% (mean-square relative deviation). Good agreement is found also for other optically inactive modes, recently detected by neutron scattering and reflection electron energy loss spectroscopy.

VIBRATIONAL-SPECTRUM OF C-60 - A BOND-CHARGE MODEL CALCULATION / G. ONIDA, G. BENEDEK. - In: EUROPHYSICS LETTERS. - ISSN 0295-5075. - 18:5(1992), pp. 403-408.

VIBRATIONAL-SPECTRUM OF C-60 - A BOND-CHARGE MODEL CALCULATION

G. ONIDA
Primo
;
1992

Abstract

We present a calculation of the vibrational spectrum of the C60 cluster by means of an adiabatic bond-charge model, which is directly derived from a calculation reproducing the intralayer phonons in crystalline graphite. Despite the very restricted number of adjustable parameters (four), the fourteen experimental Raman and infrared-active frequencies are reproduced within 3.0% (mean-square relative deviation). Good agreement is found also for other optically inactive modes, recently detected by neutron scattering and reflection electron energy loss spectroscopy.
ATOMIC AND MOLECULAR CLUSTERS; CALCULATION OF MOLECULAR SPECTRA; PHONON-ELECTRON INTERACTIONS
Settore FIS/03 - Fisica della Materia
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/184636
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