Structural and vibrational properties of nitrogen-rich energetic material guanidinium 2-methyl-5-nitraminotetrazolate

Abstract

We present density functional theory calculations on the crystal structure, equation of state, vibrational properties and electronic structure of nitrogen-rich solid energetic material guanidinium 2-methyl-5- nitraminotetrazolate (G-MNAT). The ground state structural properties calculated with dispersion corrected density functionals are in good agreement with experiment. The computed equilibrium crystal structure is further used to calculate the equation of state and zone-center vibrational frequencies of the material. The electronic band structure is calculated and found that the material is an indirect band gap semiconductor with a value of 3.04 eV. © 2013 Published by Elsevier B.V.