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Computational Models For Kaolinite Nano-Particles (Generations 1-3) And Their Comprehensive Ftir Spectra

Name: Computational Models For Kaolinite Nano-Particles (Generations 1-3) And Their Comprehensive Ftir Spectra
Keywords: FTIR spectroscopy, exfoliated clay, molecular cluster model, semi-empirical methods, vibrational analysis, FTIR deconvolution, kaolinite nanoparticles, density functional theory

Research datakeyboard_double_arrow_right Dataset 11 Mar 2018Zenodo

Authors: Szilagyi, Robert K; Erzsebet Horvath; Taborosi, Attila; Balazs Zsirka;

doi: 10.5281/zenodo.1195746 , 10.5281/zenodo.1195747

Computational Models For Kaolinite Nano-Particles (Generations 1-3) And Their Comprehensive Ftir Spectra

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Abstract

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 ...

Keywords

FTIR spectroscopy, exfoliated clay, molecular cluster model, semi-empirical methods, vibrational analysis, FTIR deconvolution, kaolinite nanoparticles, density functional theory

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	citations This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).	0
	popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.	Average
	influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).	Average
	impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.	Average

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visibility	views	103
download	downloads	61

	citations This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).	0
	popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.	Average
	influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).	Average
	impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.	Average