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Computational models for kaolinite nano-particles (Generations 1-3) and their comprehensive FTIR spectra

Robert K Szilagyi; Erzsebet Horvath; Attila Taborosi; Balazs Zsirka

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    <subfield code="a">&lt;p&gt;The dataset contains a large number of computational models and detailed spectral comparison, fitting, and deconvolution of a large set of FTIR data for crystalline and exfoliation kaolinite, nano-kaolinite and halloysite, nano-halloysite samples.&lt;br&gt;
The &lt;strong&gt;G1.xyz&lt;/strong&gt;, &lt;strong&gt;G2.xyz&lt;/strong&gt;, and &lt;strong&gt;G3.xyz&lt;/strong&gt; files contain the initial structures for the first three generations of nano-kaolinite molecules.&lt;br&gt;
The compressed folder&amp;nbsp;&lt;strong&gt;SVP-def2TZVP.zip&lt;/strong&gt; contains the structural information relevant for comparing and contrasting the performance a double-zeta (SVP) and triple-zeta (TZVP) basis sets.&lt;br&gt;
The &lt;strong&gt;edge_protonation.zip&lt;/strong&gt; folder guides the reader through the stepwise evaluation of various edge protonation models and shows the final converged results.&lt;br&gt;
The &lt;strong&gt;full_optimization.zip&lt;/strong&gt; folder summarizes&amp;nbsp;the stationary structure calculations at various levels of theory carried out for the G2 model.&lt;br&gt;
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Publication date:
March 11, 2018
DOI:
10.5281/zenodo.1195747

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Keyword(s):
kaolinite nanoparticles exfoliated clay molecular cluster model semi-empirical methods density functional theory FTIR spectroscopy FTIR deconvolution vibrational analysis
Awarding University:
University of Pannonia, Faculty of Engineering
License (for files):
Creative Commons Attribution 4.0 International

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Version 1.0 10.5281/zenodo.1195747 Mar 11, 2018
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