What Is the Structure of Kaolinite? Reconciling Theory and Experiment

Density functional modeling of the crystalline layered aluminosilicate mineral kaolinite is conducted, first to reconcile discrepancies in the literature regarding the exact geometry of the inner and inner surface hydroxyl groups, and second to investigate the performance of selected exchange-correl...

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Veröffentlicht in:	The journal of physical chemistry. B 2009-05, Vol.113 (19), p.6756-6765
Hauptverfasser:	White, Claire E, Provis, John L, Riley, Daniel P, Kearley, Gordon J, van Deventer, Jannie S. J
Format:	Artikel
Sprache:	eng
Schlagworte:	B: Statistical Mechanics, Thermodynamics, Medium Effects
Online-Zugang:	Volltext
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