Structural properties of solid nitromethane: A density functional study

Abstract

We report a detailed theoretical study of structural and elastic properties of solid nitromethane using first principles density functional calculations. The ground state properties were computed using the plane wave pseudopotential method within the local density approximation (LDA), generalized gradient approximation (GGA) and also with dispersion corrections to account for van der Waals (vdW) interactions. The calculated lattice parameter and the equilibrium volume using dispersion corrections are found to improve over LDA, GGA in comparison with the experimental results. We predict the elastic constants of solid nitromethane using dispersion corrected equilibrium volume and the obtained bulk modulus from elastic constants which is in good agreement with experiments. The calculated elastic constants are found to follow the order of C11>C22>C33, which indicate this material to be more sensitive along c-axis.