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 Kristof
Researcher(s)
Orsolya Fonagy

Thesis 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.
 

manuscript submitted for publication ...
Files (22.5 MB)
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
32
21
views
downloads
All versions This version
Views 3232
Downloads 2121
Data volume 110.6 MB110.6 MB
Unique views 3232
Unique downloads 55

Share

Cite as