Hydrogen bond symmetrization and superconducting phase of HBr and HCl under high pressure: An <i>ab initio</i> study

Duan, Defang; Tian, Fubo; He, Zhi; Meng, Xing; Wang, Liancheng; Chen, Changbo; Zhao, Xiao-Lei; Liu, Bingbing; Cui, Tian

doi:10.1063/1.3471446

Cited by 43 publications

(42 citation statements)

References 46 publications

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“…H 2 I and H 4 I are both suggested to be superconducting at pressures of 100 GPa but are unlikely to be stable with respect to decomposition to their constituent elements at such conditions [8,9]. This may also hold true for the superconducting phases of HCl and HBr predicted at pressures of 280 GPa and 160 GPa, respectively [33]. At pressures up to 60 GPa and at temperatures of 80 K and 300 K, we observed no further reaction between H 2 and I 2 , suggesting that much higher pressures and most probably high temperature to overcome the kinetic barrier would be required to promote formation of any the theoretically predicted H 2 -I 2 compounds [8,9].…”

Section: Discussionmentioning

confidence: 96%

Synthesis and stability of hydrogen iodide at high pressures

et al. 2017

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Through high-pressure Raman spectroscopy and x-ray diffraction experiments, we have investigated the formation, stability field, and structure of hydrogen iodide (HI). Hydrogen iodide is synthesized by the reaction of molecular hydrogen and iodine at room temperature and at a pressure of 0.2 GPa. Upon compression, HI solidifies into cubic phase I, and we present evidence for the emergence of a phase I above 3.8 GPa. Across the wide temperature regime presented here, HI is unstable under compression (11 GPa at 300 K, 18 GPa at 77 K), decomposing into its constituent elements, after which no further reaction between hydrogen and iodine was observed up to pressures of 60 GPa. This study provides both the constraints on the phase diagram of HI and its kinetic stability.

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Section: Discussionmentioning

confidence: 96%

Synthesis and stability of hydrogen iodide at high pressures

et al. 2017

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“…Hydrogen-bond symmetrization has been found in hydrogen-bonded molecular compounds such as H 2 O, NH 3 , HF, HCl and HBr Duan et al, 2010;Zhang et al, 2010). Hydrogen bonds are typically weaker than covalent, ionic and metallic bonds, but stronger than van der Waals interactions.…”

Section: Introductionmentioning

confidence: 99%

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

et al. 2014

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In this article, the crystal structure of solid hydrazine under pressure has been extensively investigated using ab initio evolutionary simulation methods. Calculations indicate that hydrazine remains both insulating and stable up to at least 300 GPa at low temperatures. A structure with P2₁ symmetry 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 groups Cc and C2/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. The P2₁→Cc transition is first order, with a volume discontinuity of 2.4%, while the Cc→C2/c transition is second order with a continuous volume change. Pressure-induced hydrogen-bond symmetrization occurs at 235 GPa during the Cc→C2/c transition. The underlying mechanism of hydrogen-bond symmetrization has also been investigated by analysis of electron localization functions and vibrational Raman/IR spectra.

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“…ular interactions, such as hydrogen bonds (A-H · · · B) and halogen bond (halogen · · · halogen). [20][21][22][23][24][25] It is demonstrated that these interactions play an important role in the formation of crystal structures, crystal packing, protein folding, and biological materials. 23,25 Several studies have reported the significant effect of pressure on enhancing molecular aggregates and controlling the strength of C-H · · · X (X = F, Cl, Br, and I) and halogen · · · halogen interactions.…”

Section: Introductionmentioning

confidence: 99%

Structural, electronic, and optical properties of crystalline iodoform under high pressure: A first-principles study

Bao¹,

Duan²,

Tian³

et al. 2011

The Journal of Chemical Physics

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The high pressure phases, electronic structure, and optical properties of iodoform at zero temperature have been investigated by first-principles pseudopotential plane-wave calculations based on the density-functional theory. A new high pressure polar monoclinic structure with space group Cc, denoted as β phase, has been observed after a series of simulated annealing and geometry optimizations. Our calculated enthalpies showed that the transition from α to β phase occurs at 40.1 GPa. Electronic structure calculated results showed that the insulator-metal transition in α phase due to band overlap is found at about 32 GPa. In addition, the calculated absorption spectra of iodoform are consistent with the experimental results.

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Hydrogen bond symmetrization and superconducting phase of HBr and HCl under high pressure: An ab initio study

Cited by 43 publications

References 46 publications

Synthesis and stability of hydrogen iodide at high pressures

Synthesis and stability of hydrogen iodide at high pressures

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

Structural, electronic, and optical properties of crystalline iodoform under high pressure: A first-principles study

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