First-principles density-functional calculations of the atomic and electronic structure of the molecular crystal 1,1-diamino-2,2-dinitroethylene, was presented. A 'reversed-orientation-molecule' defect was generated to mimic the structure deformation in the vicinity of a dislocation core, stacking fault, or grain boundary. It was found that the presence of reversed-orientation-molecule defects produced broken C-NO2 bonds at 59 kcal/mol. These defects reduced the band gap by changing the hybridization between the N-p and O-p molecular orbitals.
ASJC Scopus subject areas
- Physics and Astronomy (miscellaneous)