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From Ethanolamine Precursor Towards ZnO—How N Is Released from the Experimental and Theoretical Points of View

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Department of Electronic and Biomedical Engineering, University of Barcelona, Martí i Franquès 1, 08028 Barcelona, Spain
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Institute of Nanoscience and Nanotechnology (IN2UB), University of Barcelona, Joan XXIII s/n, 08028 Barcelona, Spain
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FAE Francisco Albero S.A.U., Rafael Barradas 19, Granvia L’Hospitalet Economic District, 08908 L’Hospitalet de Llobregat, Spain
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Department of Inorganic and Organic Chemistry, University of Barcelona, Martí i Franquès 1, 08028 Barcelona, Spain
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J. Heyrovský Institute of Physical Chemistry, Czech Academy of Sciences, Dolejškova 2155/3, 18223 Prague 8, Czech Republic
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Department of Physics, Campus Montilivi, University of Girona, Edif. PII, 17003 Girona, Spain
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Author to whom correspondence should be addressed.
Nanomaterials 2019, 9(10), 1415; https://doi.org/10.3390/nano9101415
Received: 4 September 2019 / Revised: 26 September 2019 / Accepted: 29 September 2019 / Published: 3 October 2019
This work presents experimental and computational studies on ZnO formation after decomposition of a sol-gel precursor containing ethanolamine and Zn(II) acetate. The structural modifications suffered during decomposition of the monomeric and dimeric Zn(II) complexes formed, containing bidentate deprotonated ethanolamine and acetato ligands, have been described experimentally and explained via Car-Parrinello Molecular Dynamics. Additional metadynamics simulations provide an overview of the dimer evolution by the cleavage of the Zn–N bond, the structural changes produced and their effects on the Zn(II) environment. The results provide conclusive evidence of the relevance of ethanolamine used as a stabilizer in the formation of ZnO. View Full-Text
Keywords: ethanolamine; sol-gel; ZnO precursor; CPMD ethanolamine; sol-gel; ZnO precursor; CPMD
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Gómez-Núñez, A.; Alonso-Gil, S.; López, C.; Roura-Grabulosa, P.; Vilà, A. From Ethanolamine Precursor Towards ZnO—How N Is Released from the Experimental and Theoretical Points of View. Nanomaterials 2019, 9, 1415.

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