Intermediate-Range Order in Water Ices

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We report measurements of the non-resonant inelastic x-ray scattering (NRIXS) from the O 1s orbitals in ice Ih, and also report calculations of the corresponding spectra for ice Ih and several other phases of water ice. We find that the intermediate-energy fine structure may be calculated well using an ab initio real-space full multiple scattering approach, and that it provides a strong fingerprint of the intermediate-range order for some ice phases. These results have important consequences for future NRIXS measurements of high-pressure phases of ice and also may call into question the assumption that the wavefunctions for final states within a few eV of the absorption edge are strongly localized.
20 page, 4 figure. Submitted PRB

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Materials Science

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http://salesiana.dossiersoluciones.com/handle/123456789/145832

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/0801.1853
 http://arxiv.org/abs/0801.1853

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arXiv