Abstract
We present first-principles density-functional calculations of the atomic and electronic structure of the molecular crystal 1,1-diamino-2,2-dinitroethylene (FOX-7). Under either an isotropic or uniaxial applied stress, the ideal crystal lattice of this material accumulates elastic energy without any chemical or significant electronic structure changes. The presence of “reversed-orientationmolecule” defects narrows the band gap and lowers the decomposition barrier of the material in the solid phase.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
