The vibrational analysis of sp2-bonded carbon clusters with different nearest-neighbour interatomic distances, (2 in C60, 8 in C70), performed in the framework of the bond-charge model, leads to the determination of an exponential form for the short-range interatomic potential which is inclusive of charge transfer effects. The potential, besides leading to excellent agreement with the existing spectroscopic data and ab initio Car-Parrinello calculations, ensures a good transferability of the model to other clusters and possibly an empirical basis for molecular dynamics simulations.

AN INTERATOMIC POTENTIAL FOR FULLERENES FROM THEIR VIBRATIONAL-SPECTRUM / G. BENEDEK, G. ONIDA, M. RIGHETTI, S. SANGUINETTI. - In: NUOVO CIMENTO DELLA SOCIETÀ ITALIANA DI FISICA. D CONDENSED MATTER, ATOMIC, MOLECULAR AND CHEMICAL PHYSICS, BIOPHYSICS. - ISSN 0392-6737. - 15:2-3(1993), pp. 565-576.

AN INTERATOMIC POTENTIAL FOR FULLERENES FROM THEIR VIBRATIONAL-SPECTRUM

G. ONIDA
Secondo
;
1993

Abstract

The vibrational analysis of sp2-bonded carbon clusters with different nearest-neighbour interatomic distances, (2 in C60, 8 in C70), performed in the framework of the bond-charge model, leads to the determination of an exponential form for the short-range interatomic potential which is inclusive of charge transfer effects. The potential, besides leading to excellent agreement with the existing spectroscopic data and ab initio Car-Parrinello calculations, ensures a good transferability of the model to other clusters and possibly an empirical basis for molecular dynamics simulations.
Atomic and molecular clusters; Fullerences
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/2434/184649
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