Propriedades vibracionais e termodinâmicas do pentaceno triclínico através de cálculos DFT.

Abstract

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.