10.5281/zenodo.1195747
https://zenodo.org/records/1195747
oai:zenodo.org:1195747
Robert K Szilagyi
Robert K Szilagyi
0000-0002-9314-6222
Montana State University
Erzsebet Horvath
Erzsebet Horvath
University of Pannonia
Attila Taborosi
Attila Taborosi
University of Pannonia
Balazs Zsirka
Balazs Zsirka
University of Pannonia
Computational models for kaolinite nano-particles (Generations 1-3) and their comprehensive FTIR spectra
Zenodo
2018
kaolinite nanoparticles
exfoliated clay
molecular cluster model
semi-empirical methods
density functional theory
FTIR spectroscopy
FTIR deconvolution
vibrational analysis
Orsolya Fonagy
Orsolya Fonagy
University of Pannonia
Janos Kristof
Janos Kristof
University of Pannonia
Robert K Szilagyi
Robert K Szilagyi
Montana State University
Erzsebet Horvath
Erzsebet Horvath
University of Pannonia
2018-03-11
10.5281/zenodo.1195746
1.0
Creative Commons Attribution 4.0 International
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.
The G1.xyz, G2.xyz, and G3.xyz files contain the initial structures for the first three generations of nano-kaolinite molecules.
The compressed folder SVP-def2TZVP.zip contains the structural information relevant for comparing and contrasting the performance a double-zeta (SVP) and triple-zeta (TZVP) basis sets.
The edge_protonation.zip folder guides the reader through the stepwise evaluation of various edge protonation models and shows the final converged results.
The full_optimization.zip folder summarizes the stationary structure calculations at various levels of theory carried out for the G2 model.
manuscript submitted for publication ...