Theoretical analysis for the specific heat and thermal parameters of solid C60
Por:
Soto J.R., Calles A., Castro J.J.
Publicada:
1 ene 1997
Resumen:
We present the results of a theoretical analysis for the thermal parameters and phonon contribution to the specific heat in solid C60. The phonon contribution to the specific heat is calculated through the solution of the corresponding dynamical matrix, for different points in the Brillouin zone, and the construccion of the partial and generalized phonon density of states. The force constants are obtained from a first principle calculation, using a SCF Hartree-Fock wave function from the Gaussian 92 program. The thermal parameters reported are the effective temperatures and vibrational amplitudes as a function of temperature. Using this model we present a parametization scheme in order to reproduce the general behaviour of the experimental specific heat for these materials.
Filiaciones:
Soto J.R.:
Facultad de Ciencias, UNAM, Apdo. Post. 70-646, 04510 México, D.F., Mexico
Calles A.:
Inst. Nac. de Invest. Nucleares, Carretera México-Toluca, km 36.5, Edo. de México, México, Mexico
Castro J.J.:
CINVESTAV, IPN, Apdo. Post. 14-740, 07000 México, D.F., Mexico
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