The theoretical infrared spectrum of kaolinite [Al2Si2O5(OH)(4), triclinic] was computed using ab initio quantum mechanical calculations. Calculations were performed using the Density Functional Theory and the generalized gradient approximation. The low-frequency dielectric tensor of kaolinite was determined as a function of the light frequency using linear response theory. The IR spectrum was then calculated using a model that takes into account the shape and size of kaolinite particles. A remarkable agreement was obtained between theory and experiment, especially on the position of the stretching bands of OH groups. This agreement provides a firm basis for the interpretation of the IR spectrum of kaolinite in terms of structural parameters.

First-principles modeling of the infrared spectrum of kaolinite / Balan, E; Saitta, Am; Mauri, F; Calas, G. - In: AMERICAN MINERALOGIST. - ISSN 0003-004X. - 86:11-12(2001), pp. 1321-1330.

First-principles modeling of the infrared spectrum of kaolinite

Mauri, F;
2001

Abstract

The theoretical infrared spectrum of kaolinite [Al2Si2O5(OH)(4), triclinic] was computed using ab initio quantum mechanical calculations. Calculations were performed using the Density Functional Theory and the generalized gradient approximation. The low-frequency dielectric tensor of kaolinite was determined as a function of the light frequency using linear response theory. The IR spectrum was then calculated using a model that takes into account the shape and size of kaolinite particles. A remarkable agreement was obtained between theory and experiment, especially on the position of the stretching bands of OH groups. This agreement provides a firm basis for the interpretation of the IR spectrum of kaolinite in terms of structural parameters.
2001
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01 Pubblicazione su rivista::01a Articolo in rivista
First-principles modeling of the infrared spectrum of kaolinite / Balan, E; Saitta, Am; Mauri, F; Calas, G. - In: AMERICAN MINERALOGIST. - ISSN 0003-004X. - 86:11-12(2001), pp. 1321-1330.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/1336792
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