First-principles study of the structural transformation, electronic structure, and optical properties of crystalline 2,6-diamino-3,5-dinitropyrazine-1-oxide under high pressure
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- 作者：Qiong Wu (1)
Chunhong Yang (1) (2)
Yong Pan (1) (3)
Fang Xiang (1)
Zhichao Liu (1)
Weihua Zhu (1)
Heming Xiao (1) - 关键词：First ; principles calculations ; 2 ; 6 ; Diamino ; 3 ; 5 ; dinitropyrazine ; 1 ; oxide ; High pressure ; Structural transformation ; Electronic structures
- 刊名：Journal of Molecular Modeling
- 出版年：2013
- 出版时间：December 2013
- 年：2013
- 卷：19
- 期：12
- 页码：5159-5170
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- 作者单位：Qiong Wu (1)
Chunhong Yang (1) (2)
Yong Pan (1) (3)
Fang Xiang (1)
Zhichao Liu (1)
Weihua Zhu (1)
Heming Xiao (1)
1. Institute for Computation in Molecular and Materials Science and Department of Chemistry, Nanjing University of Science and Technology, Nanjing, 210094, China
2. School of Chemical and Biological Engineering, Yancheng Institute of Technology, Yancheng, 224051, China
3. Department of Chemical Engineering, Nanjing College of Chemical Technology, Nanjing, 210048, China - ISSN：0948-5023
文摘
Periodic first-principles calculations have been performed to study the effect of high pressure on the geometric, electronic, and absorption properties of 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) under hydrostatic pressures of 00GPa. Obvious irregular changes in lattice constants, unit-cell angles, bond lengths, bond angles, and band gaps showed that crystalline LLM-105 undergoes four structural transformations at 8, 17, 25, and 42GPa, respectively. The intramolecular H-bonds were strong at pressures of 01GPa but weakened in the range 420GPa. The lengths of the intermolecular H-bonds (<1.47) indicated that these H-bonds have covalent character and tend to induce the formation of a new twelve-membered ring. Analysis of the DOS showed that the interactions between electrons, especially the valence electrons, strengthen under the influence of pressure. The p states play a very important role in chemical reactions of LLM-105. The absorption spectrum of LLM-105 displayed more bandss well as stronger bandsn the fundamental absorption region when the pressure was high rather than low. A new absorption peak due to O stretching appeared at 18.3eV above 40GPa, indicating that covalent O bonds and a new twelve-membered ring are present in LLM-105.