Direct and quantitative comparison of pixelated density profiles with high-resolution X-ray reflectivity data

Fenter, P.; Lee, S.S.; Skelton, A.A.; Cummings, P.T.

doi:10.1107/S0909049510040422

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Figure 6
(a) X-ray reflectivity calculations (i.e. reflectivity versus Q, in units of Å⁻¹) for the quartz- $[(10\bar11)]$ –water interface structure, compared with the data obtained experimentally by Schlegel et al. (2002

). The electron density profile (with density and height plotted in units of e⁻ Å⁻³ and Å, respectively) in (b) corresponds to the structure used to calculate the red line in (a), while the profile in (c) corresponds to the blue line in (a). In (b) and (c) the red and blue lines, respectively, indicate the portion of the profile obtained from the MD simulation. The black line in (b) indicates a bulk-like structure for both quartz and water. In (c), the black line indicates a bulk-like quartz layer along with three relaxed interfacial layers (optimized by least-squares fitting) and the bulk water structure. The heights in (b) and (c) are plotted in units of Å.

JOURNAL OF
SYNCHROTRON
RADIATION

ISSN: 1600-5775

Volume 18| Part 2| March 2011| Pages 257-265

https://doi.org/10.1107/S0909049510040422

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