期刊
JOURNAL OF MOLECULAR STRUCTURE
卷 1196, 期 -, 页码 691-698出版社
ELSEVIER
DOI: 10.1016/j.molstruc.2019.07.020
关键词
DFT; 2,4,6-Trinitro-2,4,6-triazacyclohexanone; High pressure; Electric structure; Absorption spectra
资金
- National Natural Science Foundation of China [11702129]
The structural, electronic and absorption properties of 2,4,6-Trinitro-2,4,6-triazacyclohexanone (K-RDX) under hydrostatic compression of 0-100 GPa have been studied by using density functional theory (DFT) calculations. The results show that the variation tendency of lattice constants (a, b, and c) is anisotropic, and b is much stiffer than a and c in the same pressures. The structure transformation occurs at the pressure of 70 GPa leading to two new covalent bonds C2-N5 and O4-N6. The analysis of band gap and density of states (DOS) of K-RDX indicate that it becomes more sensitivity under compression. The absorption spectra show that K-RDX have relatively high optical activity with the increasing pressures and the structure transformation is also observed at 70 GPa. (C) 2019 Elsevier B.V. All rights reserved.
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