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Excess electrons in ice: a density functional theory study.

Somesh Kr Bhattacharya1, Fakharul Inam, Sandro Scandolo

  • 1Abdus Salam International Center for Theoretical Physics, Strada Costiera 11, Trieste, I-34151, Italy. somesh.kb@gmail.com.

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Summary
This summary is machine-generated.

Excess electrons in water ice prefer surfaces in crystalline forms but localize equally in bulk and surface states in amorphous ice. This difference is due to amorphous ice's disordered structure and distorted hydrogen bonds.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Physical Chemistry

Background:

  • Understanding electron behavior in water ice is crucial for various fields, including atmospheric science and materials science.
  • Previous studies have indicated differences in electron localization between crystalline and amorphous ice, but the underlying mechanisms remain unclear.

Purpose of the Study:

  • To investigate the localization sites of excess electrons in both bulk and surface states of crystalline and amorphous water ice.
  • To elucidate the role of structural differences (crystalline vs. amorphous) in governing electron localization.
  • To provide a theoretical basis for experimental observations of electron dynamics in ice films.

Main Methods:

  • Density Functional Theory (DFT) calculations were employed to model electron localization.
  • Simulations focused on the initial stages of electron solvation in different ice structures.
  • Analysis included examining electron occupation of vacuum regions within the molecular network.

Main Results:

  • In crystalline ice, excess electrons preferentially localize on the surface over bulk states, even at defect sites.
  • In amorphous ice, excess electrons exhibit equal preference for bulk and surface localization.
  • Electron localization in amorphous ice is facilitated by its disordered hydrogen bonding network, unlike in crystalline ice.

Conclusions:

  • The structural disorder and distorted hydrogen bonds in amorphous ice play a key role in enabling bulk electron localization.
  • The findings offer a simplified explanation for the observed disparities in excess electron dynamics and localization between crystalline and amorphous ice films on metals.