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Band gaps and the possible effect on impact sensitivity for some nitro aromatic explosive materials
Author(s) -
Zhang Hong,
Cheung Frankie,
Zhao Feng,
Cheng XinLu
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21990
Subject(s) - explosive material , tatb , picric acid , nitro , band gap , bond dissociation energy , chemistry , density functional theory , computational chemistry , photochemistry , molecular physics , dissociation (chemistry) , materials science , organic chemistry , optoelectronics , alkyl , detonation
The first principle density functional theory method SIESTA has been used to compute the band gap of several polynitroaromatic explosives, such as TATB, DATB, TNT, and picric acid. In these systems, the weakest bond is the one between an NO 2 group and the aromatic ring. The bond dissociation energy (BDE) alone cannot predicate the relative sensitivity to impact of these four systems correctly. It was found that their relative impact sensitivity could be explained by considering the BDE and the band gap value of the crystal state together. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009