Dataset Open Access
Computational models for kaolinite nano-particles (Generations 1-3) and their comprehensive FTIR spectra
Robert K Szilagyi;
Erzsebet Horvath;
Attila Taborosi;
Balazs Zsirka
Other(s)
Janos KristofResearcher(s)
Orsolya FonagyThesis supervisor(s)
Robert K Szilagyi; Erzsebet Horvath
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.
| Name | Size | |
|---|---|---|
|
_README.txt
md5:936143e7ab55fb9d278e570db3859940 |
1.6 kB | Download |
|
deconvolution.zip
md5:ef509ea0ea2eb0eab658bb2c8714a59d |
21.9 MB | Download |
|
edge_protonation.zip
md5:824d14c1e1f5dba75f7436ce710204ab |
151.0 kB | Download |
|
full_optimization.zip
md5:e6508a758bc160bb7e4793aad81bb313 |
234.2 kB | Download |
|
G1.xyz
md5:1394095c664c07d8964354ca29d6288d |
8.8 kB | Download |
|
G2.xyz
md5:1a11c2550d05daa842d2649a92f9fdf2 |
23.2 kB | Download |
|
G3.xyz
md5:c9c919a5713e14b78d931b4b9ee4b796 |
43.4 kB | Download |
|
SVP-def2TZVP.zip
md5:a8c36ca482184f695cbb1af14a489f03 |
85.3 kB | Download |
| All versions | This version | |
|---|---|---|
| Views | 109 | 109 |
| Downloads | 84 | 84 |
| Data volume | 246.3 MB | 246.3 MB |
| Unique views | 102 | 102 |
| Unique downloads | 39 | 39 |
- Publication date:
- March 11, 2018
- DOI:
-
- 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