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Title: Comparison of x-ray absorption spectra between water and ice: New ice data with low pre-edge absorption cross-section

The effect of crystal growth conditions on the O K-edge x-ray absorption spectra of ice is investigated through detailed analysis of the spectral features. The amount of ice defects is found to be minimized on hydrophobic surfaces, such as BaF{sub 2}(111), with low concentration of nucleation centers. This is manifested through a reduction of the absorption cross-section at 535 eV, which is associated with distorted hydrogen bonds. Furthermore, a connection is made between the observed increase in spectral intensity between 544 and 548 eV and high-symmetry points in the electronic band structure, suggesting a more extended hydrogen-bond network as compared to ices prepared differently. The spectral differences for various ice preparations are compared to the temperature dependence of spectra of liquid water upon supercooling. A double-peak feature in the absorption cross-section between 540 and 543 eV is identified as a characteristic of the crystalline phase. The connection to the interpretation of the liquid phase O K-edge x-ray absorption spectrum is extensively discussed.
Authors:
;  [1] ;  [2] ;  [3] ;  [3] ;  [4] ;  [3] ;  [2] ;  [5] ; ;  [6] ;  [1]
  1. Department of Physics, AlbaNova University Center, Stockholm University, S-106 91 Stockholm (Sweden)
  2. (United States)
  3. SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025 (United States)
  4. (Norway)
  5. Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)
  6. Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, P.O. Box 20450, Stanford, California 94309 (United States)
Publication Date:
OSTI Identifier:
22419898
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 3; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ABSORPTION; ABSORPTION SPECTRA; CROSS SECTIONS; CRYSTAL GROWTH; EV RANGE; HYDROGEN; ICE; LIQUIDS; NUCLEATION; PEAKS; SUPERCOOLING; TEMPERATURE DEPENDENCE; X RADIATION; X-RAY SPECTRA