Integrated Intensities Using a Six-Circle Surface X-ray Diffractometer

Vlieg, E.

doi:10.1107/s0021889897002537

Cited by 298 publications

(278 citation statements)

References 12 publications

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“…The same software packages that were used in Refs. 3 and 6 were employed for this pur-pose, i.e., the Barberi-Van Hove Automated Tensor LEED code 10 and the DL_LEED package 11 for LEED-IV, and the ROD software 12 for SXRD. Furthermore, the self-consistent phase shifts applied in Ref.…”

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confidence: 99%

Geometric structure ofTiO2(110)(1×1): Confirming experimental conclusions

et al. 2010

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Low-energy electron-diffraction and surface x-ray diffraction data acquired from TiO 2 ͑110͒͑1 ϫ 1͒ are reanalyzed to confirm the integrity of the previously reported optimized geometries. This work is performed in response to ab initio density-functional theory calculations that suggest that the atomic displacements determined from low-energy electron-diffraction measurements may be compromised by the limited number of optimized atom positions. Performing structural optimizations as a function of depth into the selvedge, this present study validates the previous experimental structure determinations.

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confidence: 99%

Geometric structure ofTiO2(110)(1×1): Confirming experimental conclusions

et al. 2010

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“…The integrated intensities were converted into structure factor amplitudes by applying the necessary geometrical and resolution corrections. 19 Model calculations and fitting were done using the ROD code, using 2 as goodness-of-fit criterion. 20 We measured in total 155 nonequivalent reflections, consisting of the (00) (or specular), (20) and ͑22͒ rods, with an agreement factor of 8% when averaged over all different samples used.…”

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confidence: 99%

Liquid ordering at the Brushite-{010}–water interface

et al. 2004

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Using surface x-ray diffraction, we have determined the atomic structure of the ͕010͖ interface of brushite, CaHPO 4 ·2͑H 2 O͒, with water. Since this biomineral contains water layers as part of its crystal structure, special ordering properties at the interface are expected. We found that this interface consists of two water bilayers with different ordering properties. The first water bilayer is highly ordered and can be considered as part of the brushite crystal structure. Surprisingly, the second water bilayer exhibits no in-plane order, but shows only layering in the perpendicular direction. We propose that the low level of water ordering at the interface is correlated with the low solubility of brushite in water.

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“…They are converted into structure factor amplitudes by applying the appropriate geometrical and resolution corrections. 14 This correction procedure puts all rods on the same relative scale, except for the specular data. The negative values for the diffraction index l are obtained by inverting the structure factors according to Friedel's rule.…”

Section: Methodsmentioning

confidence: 99%

Stability of the polar {111} NaCl crystal face

Radenovic

Kamiński

Enckevort

et al. 2006

The Journal of Chemical Physics

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We present a surface x-ray diffraction determination of the ͕111͖ NaCl-liquid interface structure. Using ultrathin water or formamide liquid layers we ascertained that the crystal surface is smooth at an atomic level and is not reconstructed. Our results reveal surprisingly small differences in surface structure between the two cases, which nevertheless lead to dramatic differences in crystal morphology. We determined that the rocksalt ͕111͖ surface is Na + terminated for both environmental conditions. A quarter to half a monolayer of laterally disordered Cl − ions is located on top of a fully ordered Na + crystal surface with occupancy 0.75-1.0. This means that the polar surface is stabilized through the formation of an electrochemical double layer.

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Integrated Intensities Using a Six-Circle Surface X-ray Diffractometer

Cited by 298 publications

References 12 publications

Geometric structure ofTiO2(110)(1×1): Confirming experimental conclusions

Geometric structure ofTiO2(110)(1×1): Confirming experimental conclusions

Liquid ordering at the Brushite-{010}–water interface

Stability of the polar {111} NaCl crystal face

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