Crystal structure prediction and hydrogen-bond symmetrization of solid hydrazine under high pressure: a first-principles study
| Autor: | Bingbing Liu, Shuqing Jiang, Song-Kuan Zheng, Zhi He, Huadi Zhang, Xilian Jin, Tian Cui |
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| Rok vydání: | 2014 |
| Předmět: |
Hydrogen bond
Chemistry Ab initio Thermodynamics Space group Crystal structure Condensed Matter Physics Electron localization function Crystal structure prediction Inorganic Chemistry symbols.namesake Crystallography Materials Chemistry symbols Symmetrization Physical and Theoretical Chemistry van der Waals force |
| Zdroj: | Acta Crystallographica Section C Structural Chemistry. 70:112-117 |
| ISSN: | 2053-2296 |
| Popis: | In this article, the crystal structure of solid hydrazine under pressure has been extensively investigated usingab initioevolutionary simulation methods. Calculations indicate that hydrazine remains both insulating and stable up to at least 300 GPa at low temperatures. A structure withP21symmetry is found for the first time through theoretical prediction in the pressure range 0–99 GPa and it is consistent with previous experimental results. Two novel structures are also proposed, in the space groupsCcandC2/c, postulated to be stable in the range 99–235 GPa and above 235 GPa, respectively. Below 3.5 GPa,C2 symmetry is found originally, but it becomes unstable after adding the van der Waals interactions. TheP21→Cctransition is first order, with a volume discontinuity of 2.4%, while theCc→C2/ctransition is second order with a continuous volume change. Pressure-induced hydrogen-bond symmetrization occurs at 235 GPa during theCc→C2/ctransition. The underlying mechanism of hydrogen-bond symmetrization has also been investigated by analysis of electron localization functions and vibrational Raman/IR spectra. |
| Databáze: | OpenAIRE |
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