• journal_title：American Mineralogist
• Contributor：Etienne Balan ; A. Marco Saitta ; Francesco Mauri ; Georges Calas
• Publisher：Mineralogical Society of America
• Date：2001-
• Format：text/html
• Language：en
• journal_abbrev：American Mineralogist
• issn：0003-004X
• volume：86
• issue：11-12
• firstpage：1321
• section：Articles

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.