Interaction of 1,1-Diamino-2,2-Dinitroethylene with Aluminum and Gallium Admixture - DFT Treatment

Abstract

Interaction of 1,1-diamino-2,2-dinitroethylene with nAl+mGa (n,m:1,2) admixture has been investigated within the constraints of density functional theory at the level of UB3LYP/6-311++G(d,p). Various multiplicity states arise for the composites due to the open-shell ground state electronic configurations of Al and Ga atoms. The composites are electronically stable, thermodynamically exothermic and have favorable Gibbs’ free energy of formation values. Various quantum chemical properties have been obtained and discussed. The calculated UV-VIS spectra indicate that some of the composites are infrared absorbing systems beyond 700 nm.