X-ray raman spectroscopy at the oxygen K edge of water and ice: Implications on local structure models

Physical Review B - Condensed Matter and Materials Physics

Volumn 66, Issue 9, 2002, Pages 921071-921074

  Bergmann, U ^a   Wernet, Ph ^a   Glatzel, P ^a   Cavalleri, M ^a   Pettersson, L G M ^a   Nilsson, A ^a   Cramer, S P ^a  

^a LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ICE; OXYGEN; WATER;

ABSORPTION SPECTROSCOPY; ARTICLE; CRYSTAL; ENERGY TRANSFER; LIQUID; MODEL; RAMAN SPECTROMETRY; SPECTROSCOPY; TEMPERATURE;

EID: 0036751886     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.66.092107     Document Type: Article

References (29)

1. R. Ludwig, Angew. Chem. Int. Ed. Engl. 40, 1809 (2001).
2. J. Stöhr, NEXAFS Spectroscopy (Springer-Verlag, Berlin, 1992).
3. S. Myneni, Y. Luo, L.Å. Näslund, M. Cavalleri, L. Ojamäe, H. Ogasawara, A. Pelmenschikov, Ph. Wernet, P. Väterlein, C. Heske, Z. Hussain, L. G. M. Pettersson, and A. Nilsson, J. Phys.: Condens. Matter 14, L213 (2002).
4. B. X. Yang and J. Kirz, Phys. Rev. B 36, 1361 (1987).
5. S. Eisebitt, T. Böske, J.-E. Rubensson, and W. Eberhardt, Phys. Rev. B 47, 14 103 (1993).
6. L. Tröger, D. Arvanitis, K. Baberschke, H. Michaelis, U. Grimm, and E. Zschech, Phys. Rev. B 46, 3283 (1992).
7. F. M. F. de Groot, M.-A. Arrio, P. Sainctavit, C. Cartier, and C. T. Chen, Physica B 208-209, 84 (1995).
8. Y. Mizuno and Y. Ohmura, J. Phys. Soc. Jpn. 22, 445 (1967).
9. T. Suzuki, J. Phys. Soc. Jpn. 22, 1139 (1967).
10. K. Tohji and Y. Udagawa, Phys. Rev. B 36, 9410 (1987).
11. K. Tohji and Y. Udagawa, Phys. Rev. B 39, 7590 (1989).
12. W. Schülke, U. Bonse, H. Nagasawa, A. Kaprolat, and A. Berthold, Phys. Rev. B 38, 2112 (1988).
13. W. Schülke, A. Berthold, A. Kaprolat, and H.-J. Güntherodt, Phys. Rev. Lett. 60, 2217 (1988).
14. N. Watanabe, H. Hayashi, Y. Udagawa, K. Takeshita, and H. Kawata, Appl. Phys. Lett. 69, 1370 (1996).
15. M. H. Krisch, F. Sette, C. Masciovecchio, and R. Verbeni, Phys. Rev. Lett. 78, 2843 (1997).
16. H. Hayashi, N. Watanabe, Y. Udagawa, and C. C. Kao, J. Chem. Phys. 108, 823 (1998).
17. U. Bergmann, O. C. Mullins, and S. P. Cramer, Anal. Chem. 72, 2609 (2000).
18. D. T. Bowron, M. H. Krisch, A. C. Barnes, J. L. Finney, A. Kaprolat, and M. Lorenzen, Phys. Rev. B 62, R9223 (2000).
19. H. Hayashi, N. Watanabe, Y. Udagawa, and C. C. Kao, Proc. Natl. Acad. Sci. U.S.A. 97, 6264 (2000).
20. U. Bergmann et al. (unpublished).
21. U. Bergmann, P. Glatzel, and S. P. Cramer, Microchem. J. 71, 221 (2002).
22. U. Bergmann and S. P. Cramer, in SPIE - The International Society for Optical Engineering (Society of Photo-Optical Instrumentation Engineers, San Diego, California, 1998), Vol. 3448, p. 198.
23. 12 photons/s in a 0.1-mm vertical by 0.2-mm horizontal focus. Individual scans took 30 min with 10 sec per step. For the liquid water spectrum 15 scans were added.
24. Water was flowed at 23°C through a 5-mm diameter plastic tube with a 50-μm thick kapton window at a rate of 750 ml per hour at an angle of 45° toward the beam direction. This corresponds to less than 30 msec of exposure per irradiated volume element. The ice sample was obtained by dipping a water sample into liquid nitrogen. In order to minimize radiation damage scans were taken at 10 K in a He flow-through cryostat. To address the issue of possible radiation damage further, two back-to-back 30-min scans were performed at one position before the sample was moved to a fresh spot. Seven sets of such scans were taken, and the first and second sets were added respectively. A small change could be observed between the two sweeps, indicating the onset of radiation damage. Therefore only the ice spectrum obtained in the first sweep is used in our data analysis.
25. M. Cavalleri, H. Ogasawara, L. G. M. Pettersson, and A. Nilsson, Chem. Phys. Lett. (to be published).
26. The penetration depth of photons with energies between 9700 and 10600 eV in water amounts to 1.8-2.3 mm (as calculated with the Berkeley Lab CXRO program [www-cxro.lbl.gov/optica_constants/; also see B. L. Henke, E. M. Gullikson, and J. C. Davis, At. Data Nucl. Data Tables 54, 181 (1993)]. This applies to the incident and detected fluorescence photons and characterizes the path length in the absorbing medium corresponding to a 1/e intensity decrease.
27. The penetration depth of photons with energies between 9700 and 10600 eV in water amounts to 1.8-2.3 mm (as calculated with the Berkeley Lab CXRO program [www-cxro.lbl.gov/optica_constants/; also see B. L. Henke, E. M. Gullikson, and J. C. Davis, At. Data Nucl. Data Tables 54, 181 (1993)]. This applies to the incident and detected fluorescence photons and characterizes the path length in the absorbing medium corresponding to a 1/e intensity decrease.
28. A distorted/broken H bond on the H-donating site immediately entails the distortion/disruption of a H bond on the H-accepting site of the neighboring molecule. Therefore the number of distorted/broken H bonds per molecule (e.g., 1.4) is simply twice the fraction of molecules with a distorted/broken H bond on the H donating site (0.7). Consequently, we estimate that at least 40% of the molecules have a distorted/disrupted H bond on both the H-donating and accepting site. Calculated spectra show that the O K-edge absorption spectrum is not sensitive to H-bond distortion on the H-accepting site (Ref. 3), which is consistent with this finding.
29. H. Ogasawara et al. (unpublished).