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

Sergey Rashkeev, M. M. Kuklja, F. J. Zerilli

Research output: Contribution to journalArticle

35 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)1371-1373
Number of pages3
JournalApplied Physics Letters
Volume82
Issue number9
DOIs
Publication statusPublished - 3 Mar 2003
Externally publishedYes

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decomposition
defects
electronics
excitation
atomic structure
crystal defects
molecules
molecular orbitals
grain boundaries
electronic structure
crystals

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

Cite this

Electronic excitations and decomposition of 1,1-diamino-2,2-dinitroethylene. / Rashkeev, Sergey; Kuklja, M. M.; Zerilli, F. J.

In: Applied Physics Letters, Vol. 82, No. 9, 03.03.2003, p. 1371-1373.

Research output: Contribution to journalArticle

Rashkeev, Sergey ; Kuklja, M. M. ; Zerilli, F. J. / Electronic excitations and decomposition of 1,1-diamino-2,2-dinitroethylene. In: Applied Physics Letters. 2003 ; Vol. 82, No. 9. pp. 1371-1373.
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