当前位置： SCI文献检索 > JOURNAL OF MOLECULAR MODELING期刊下所有文献 > 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.

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.

Abstract：

: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 0-50 GPa. 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 42 GPa, respectively. The intramolecular H-bonds were strong at pressures of 0-41 GPa but weakened in the range 42-50 GPa. The lengths of the intermolecular H-bonds (<1.47 Å) 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 bands--as well as stronger bands--in the fundamental absorption region when the pressure was high rather than low. A new absorption peak due to O-H stretching appeared at 18.3 eV above 40 GPa, indicating that covalent O-H bonds and a new twelve-membered ring are present in LLM-105.

journal_name

J Mol Model

journal_title

Journal of molecular modeling

authors

Wu Q,Yang C,Pan Y,Xiang F,Liu Z,Zhu W,Xiao H

doi

10.1007/s00894-013-1995-5

subject

Has Abstract

pub_date

2013-12-01 00:00:00

pages

5159-70

issue

12

eissn

1610-2940

issn

0948-5023

journal_volume

19

pub_type

杂志文章

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