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All-atom ab initio energy minimization of the kaolinite crystal structure
All-atom ab initio energy minimization kaolinite crystal structure
2012/4/5
Calculationsthatminimizetheenergyandoptimizethegeometryofallatomiccoor-
dinatesfortwoproposedkaolinitecrystalstructureswereperformedusinga?rst-princi-
ples,quantumchemicalcodebasedonlocaldensityfunc...
Estimation of Heavy Atom Content and Distribution in Chlorite Using Corrected X-Ray Powder Diffraction Intensities
Chlorite Heavy atoms Intensity measurements Sample preparation X-ray powder diffraction
2012/1/9
The heavy atom content and distribution in chlorite were estimated using the relative intensities of basal X-ray powder diffraction (XRD) peaks. For these peaks to be meaningful, however, corrections ...
Atom Positions in Highly Ordered Kaolinite
Crystal structure Dickite Hydrogen atom Hydroxyl orientation Kaolinite Rietveld method
2012/2/7
The crystal structure of kaolinite (P1, a = 5.153 (1), b = 8.941 (1), c = 7.403 (1) 侌, 兛 = 91.692(3)亱, 兝 = 104.860(3)亱, 兞 = 89.822(3)亱, specimens from Keokuk geodes) has been refined in detail and tha...
Hydrogen Atom Positions in Kaolinite by Neutron Profile Refinement
Crystal structure Hydrogen Kaolinite Neutron profile refinement O-H vector Rietveld method
2012/2/7
A structure refinement of kaolinite made using the Rietveld neutron profile refinement technique has given non-hydrogen atom positions which were not significantly different from those given by B. B. ...