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First principles study on the structure and electronic properties of 2‐nitrimino‐1‐nitroimidazolidine
Author(s) -
Zhang Hong,
Xu LianJun,
Zhang FuChun,
Cheng XinLu,
An GuangWen
Publication year - 2008
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.21866
Subject(s) - siesta (computer program) , chemistry , density functional theory , bond dissociation energy , band gap , molecule , electronic band structure , crystal structure , electronic structure , density of states , hydrogen bond , computational chemistry , dissociation (chemistry) , atomic physics , molecular physics , crystallography , condensed matter physics , physics , ab initio quantum chemistry methods , organic chemistry
The properties of 2‐Nitrimino‐1‐nitroimidazolidine are calculated by using SIESTA code, which adopts the standard Kohn‐Sham self‐consistent density functional method in the local density approximation. The structures and electronic properties are analyzed, and the factors that affect the impact sensitivity are discussed based on the crystal structure, band energy, and projected density of state. The reason for the smaller impact sensitivity compared to RDX (hexahydro‐1,3,5‐trinitro‐1,3,5‐triazine) is also explored from several respects such as the weakest bond dissociation energy in single molecule, and hydrogen bond, band gap in the crystal. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009