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Positron binding energies in water clusters increase with size. Excited states show surface localization, similar to electron behavior in water cluster anions, revealing insights into hydrated positron states.

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Area of Science:

  • Computational quantum chemistry
  • Physical chemistry
  • Atomic and molecular physics

Background:

  • Understanding positron interactions with molecular systems is crucial.
  • Water clusters provide a model for condensed phase behavior.
  • Previous studies explored electron behavior in water cluster anions.

Purpose of the Study:

  • Investigate positron binding energies to water clusters ((H2O)n).
  • Analyze the influence of cluster size (n=8-36) on binding.
  • Characterize the spatial distribution of positrons in different states.

Main Methods:

  • Computational quantum chemical study.
  • Density Functional Theory (DFT) with electron-positron correlation-polarization potential.
  • Calculation of binding energies for various cluster conformations.

Main Results:

  • Positron binding energies generally increase with the number of water molecules.
  • Identified first and second excited states for clathrate structures (n>=20).
  • Observed ground state internal localization and excited state surface localization of positrons.

Conclusions:

  • Positron binding in water clusters shows size-dependent trends.
  • Energetic properties resemble those of excess electrons in water cluster anions.
  • Quantified limiting binding energy for hydrated positron states.