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Lattice Dynamics of the Orientationally Ordered Crystal C 60
Author(s) -
Lipin A. S.,
Mavrin B. N.
Publication year - 1993
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221770105
Subject(s) - phonon , intermolecular force , brillouin zone , raman spectroscopy , condensed matter physics , molecular physics , materials science , atmospheric temperature range , infrared , lattice (music) , atom (system on chip) , raman scattering , chemistry , thermodynamics , optics , physics , molecule , organic chemistry , computer science , acoustics , embedded system
A calculation of the vibrational spectrum of intermolecular modes of the low‐temperature orientationally ordered crystalline phase of fullerene C 60 is carried out in the approximation of an intermolecular potential which includes two contributions: the atom‐atom Lennard‐Jones (12–6) potential and a noncentral interaction. This model has allowed to approximate satisfactorily the experimental data on neutron scattering, temperature dependence of specific heat, and bulk modulus. Phonon dispersions, sound velocities, elastic constants, and densities of vibrational states are calculated. It is shown that in the centre of the Brillouin zone librational modes which are Raman active should be located in the region 20 to 30 cm −1 and infrared active translational modes should be in the range 40 to 60 cm −1 .