The bond-charge model, originally devised to calculate the phonon spectrum of bulk semiconductors and extended with success to describe the vibrations of graphite and fullerenes C-60 and C-70, is applied to calculate the normal modes of vibration of small carbon aggregates, as the smallest fullerene (C-20), and odd-numbered linear and cyclic C-n clusters (n = 5-19). The resulting spectra provide a satisfactory account of the experimental findings and are in overall agreement with the results of ab initio calculations. [S0163-1829(98)02539-9].

Bond-charge-model calculation of vibrational properties in small carbon aggregates: From spherical clusters to linear chains / N. Breda, G. Onida, G. Benedek, G. Colo, R. Broglia. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - 58:16(1998), pp. 11000-11008.

Bond-charge-model calculation of vibrational properties in small carbon aggregates: From spherical clusters to linear chains

G. Onida
Secondo
;
G. Colo
Penultimo
;
1998

Abstract

The bond-charge model, originally devised to calculate the phonon spectrum of bulk semiconductors and extended with success to describe the vibrations of graphite and fullerenes C-60 and C-70, is applied to calculate the normal modes of vibration of small carbon aggregates, as the smallest fullerene (C-20), and odd-numbered linear and cyclic C-n clusters (n = 5-19). The resulting spectra provide a satisfactory account of the experimental findings and are in overall agreement with the results of ab initio calculations. [S0163-1829(98)02539-9].
Settore FIS/03 - Fisica della Materia
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2434/192208
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