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13 p, 729.2 KB Ab initio calculations of relative stabilities of different structural arrangements in dioctahedral phyllosilicates / Tunega, Daniel (Austrian Research Centers GmbH - ARC. Department of Environmental Research) ; Goodman, Bernard A. (University of Illinois. Department of Natural Resources and Environmental Sciences) ; Haberhauer, Georg (Austrian Research Centers GmbH - ARC. Department of Environmental Research) ; Reichenauer, Thomas G. (Austrian Research Centers GmbH - ARC. Department of Environmental Research) ; Gerzabek, Martin H. (University of Natural Resources and Applied Life Sciences. Institute of Soil Research) ; Lischka, Hans (University of Vienna. Institute for Theoretical Chemistry)
An ab initio theoretical approach has been used to calculate optimized geometries and the relative energies of various compositional arrangements in structures of dioctahedral smectites based on models consisting of two unit-cells. [...]
2007 - 10.1346/CCMN.2007.0550211
Clays and Clay Minerals, Vol. 55, Núm. 2 (2007) , p. 220-232  

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