DANTAS, R. S.; http://lattes.cnpq.br/8851931630664237; DANTAS, Rennan Silva .
Resumo:
Density functional theory (DFT) calculations were used to investigate the vibrational and
thermodynamic properties of triclinic pentacene C22H14 compound. Our approach was
based on the generalized gradient approximation (GGA), considering the norm-conserved
pseudopotentials. The phonon dispersion relation in the frequency range of 0−1000cm−1
was analyzed. The thermodynamic potentials and the specific heat at constant volume of
the C22H14 compound are also calculated, whose dependence with the temperature are
discussed.