Crystal structure prediction and hydrogen-bond symmetrization of solid hydrazine under high pressure: a first-principles study

Zhang, H.-D.; Zheng, S.-K.; Jin, X.-L.; Jiang, S.-Q.; He, Z.; Liu, B.-B.; Cui, T.

doi:10.1107/S2053229613032324

Acta Crystallographica Section C
Acta Crystallographica
Section C STRUCTURAL CHEMISTRY

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Figure 1
Calculated enthalpies per N₂H₄ unit of various structures as a function of pressure. Differences in enthalpy from the P2₁ phase are plotted in the pressure ranges (a) 0–20 GPa and (b) 20–300 GPa. Insets: enthalpies with zero-point motion corrections, relative to the P2₁ phase. (c) Differences in enthalpy after adding the van der Waals interactions to the P2₁ and C2 phases from 0 to 6 GPa.

STRUCTURAL
CHEMISTRY

ISSN: 2053-2296

Volume 70| Part 2| January 2014| Pages 112-117

doi:10.1107/S2053229613032324

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