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First-principles modeling of the infrared spectrum of kaolinite
Abstract
The theoretical infrared spectrum of kaolinite [Al 2 Si 2 O 5 (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
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Citations
Cited by
Surface force measurements at the basal planes of ordered kaolinite particles
Gupta, V., & Miller, J. D. (2010) · Journal of Colloid and Interface Science · doi:10.1016/j.jcis.2010.01.012 · Cited by 314
He, H.-T., Zhang, S., Zhu, C., & Liu, Y. (2016) · Acta Geochimica · doi:10.1007/s11631-015-0079-x · Cited by 33
Metadata
- Authors
- Balan, E., Saitta, A. M., Mauri, F., & Calas, G.
- Venue
- American Mineralogist
- Publisher
- Mineralogical Society of America
- Published
- 2001-11
- Volume
- 86
- Issue
- 11-12
- Pages
- 1321-1330
- ISSN
- 0003-004X (ISSN-L)
- OpenAlex
- W2271135658
- Cited by
- 255
- References
- 0
- FWCI
- 2.99
- Type
- journal article
- Language
- en
- Open access
- closed
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- Balan, E., Saitta, A. M., Mauri, F., & Calas, G. (2001). First-principles modeling of the infrared spectrum of kaolinite. American Mineralogist. https://doi.org/10.2138/am-2001-11-1201
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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