Electronic excitations and decomposition of 1,1-diamino-2,2-dinitroethylene

Rashkeev, S. N.; Kuklja, M. M.; Zerilli, F. J.
March 2003
Applied Physics Letters;3/3/2003, Vol. 82 Issue 9, p1371
Academic Journal
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.


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