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

S. N. 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

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

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