Orsolya Fonagy
Janos Kristof
Robert K Szilagyi
Erzsebet Horvath
Robert K Szilagyi
Erzsebet Horvath
Attila Taborosi
Balazs Zsirka
2018-03-11
<p>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.<br>
The <strong>G1.xyz</strong>, <strong>G2.xyz</strong>, and <strong>G3.xyz</strong> files contain the initial structures for the first three generations of nano-kaolinite molecules.<br>
The compressed folder <strong>SVP-def2TZVP.zip</strong> contains the structural information relevant for comparing and contrasting the performance a double-zeta (SVP) and triple-zeta (TZVP) basis sets.<br>
The <strong>edge_protonation.zip</strong> folder guides the reader through the stepwise evaluation of various edge protonation models and shows the final converged results.<br>
The <strong>full_optimization.zip</strong> folder summarizes the stationary structure calculations at various levels of theory carried out for the G2 model.<br>
</p>
manuscript submitted for publication ...
https://doi.org/10.5281/zenodo.1195747
oai:zenodo.org:1195747
Zenodo
https://doi.org/10.5281/zenodo.1195746
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
kaolinite nanoparticles
exfoliated clay
molecular cluster model
semi-empirical methods
density functional theory
FTIR spectroscopy
FTIR deconvolution
vibrational analysis
Computational models for kaolinite nano-particles (Generations 1-3) and their comprehensive FTIR spectra
info:eu-repo/semantics/other