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.
Titolo: | AN INTERATOMIC POTENTIAL FOR FULLERENES FROM THEIR VIBRATIONAL-SPECTRUM |
Autori: | ONIDA, GIOVANNI (Secondo) |
Parole Chiave: | Atomic and molecular clusters; Fullerences |
Settore Scientifico Disciplinare: | Settore FIS/03 - Fisica della Materia |
Data di pubblicazione: | 1993 |
Rivista: | |
Tipologia: | Article (author) |
Digital Object Identifier (DOI): | http://dx.doi.org/10.1007/BF02456940 |
Appare nelle tipologie: | 01 - Articolo su periodico |