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Iurii Zhovtobriukh1, Patrick Norman2, Lars G M Pettersson1

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Summary

X-ray absorption spectra (XAS) of hexagonal ice Ih show significant structural disorder. Current experimental XAS data may not fully represent perfect ice crystals, potentially including defects or amorphous ice contributions.

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Area of Science:

  • Computational chemistry
  • Condensed matter physics
  • Materials science

Background:

  • X-ray absorption spectra (XAS) are crucial for understanding the electronic structure of materials.
  • Hexagonal ice Ih (ice Ih) is a fundamental condensed phase of water with implications for Earth's climate and astrobiology.
  • Accurate theoretical computation of XAS for disordered systems like ice remains challenging.

Purpose of the Study:

  • To calibrate theoretical methods for computing XAS of condensed water.
  • To investigate the structural properties of hexagonal ice Ih using XAS.
  • To reconcile discrepancies between theoretical predictions and experimental measurements of ice Ih XAS.

Main Methods:

  • Calibration of basis sets and theoretical approaches (transition-potential half-core-hole and complex polarization propagator).
  • Application of theoretical methods to four models of ice Ih with varying disorder.
  • Monte Carlo-based spectral fitting using a library of precomputed spectra.
  • Generation of radial distribution functions and tetrahedrality parameters.

Main Results:

  • Poor agreement between theoretical XAS and experimental data for idealized ice models.
  • Significant variations in experimental XAS spectra based on detection mode and sample preparation.
  • Identification of significant disorder around oxygen positions even in spectra initially assumed to represent perfect ice.
  • Evidence of defects and potential contributions from low-density amorphous ice in experimental spectra.

Conclusions:

  • Existing XAS data for hexagonal ice Ih may not accurately represent the perfect crystalline lattice.
  • Experimental ice Ih samples likely contain varying degrees of structural defects.
  • Further refinement of theoretical models and experimental techniques is needed for precise characterization of ice structures.