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Effect of Pressure on the Structure and Lattice Dynamics of Fullerene Crystal C 60
Author(s) -
Prilutski Yu. I.,
Shapovalov G. G.
Publication year - 1997
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 - 10.1002/1521-3951(199706)201:2<361::aid-pssb361>3.0.co;2-2
Subject(s) - fullerene , crystal structure , intermolecular force , atom (system on chip) , crystal (programming language) , lattice (music) , lattice constant , bulk modulus , materials science , molecular dynamics , condensed matter physics , lattice energy , thermodynamics , chemistry , molecular physics , computational chemistry , crystallography , physics , molecule , diffraction , optics , organic chemistry , computer science , acoustics , embedded system , programming language
The low‐temperature orientationally ordered crystalline phase of fullerene C 60 was investigated in dependence on the external pressure. An assumption was made that the energy of the lattice includes two contributions: a Lennard‐Jones (12–6) potential and electrostatic interaction. The vibrational spectrum of C 60 crystal was calculated using the atom–atom potential method. The frequencies of intermolecular modes as functions of external pressure were studied. The sound velocities, elastic constants and bulk modulus are calculated. The dependence of sound velocities in fullerene crystal C 60 on the external pressure is investigated. The results obtained are in good agreement with the available experimental data.