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

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 depr...

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Published inNanomaterials (Basel, Switzerland) Vol. 9; no. 10; p. 1415
Main Authors Gómez Núñez, Alberto, Alonso Gil, Santiago, López Martínez, Ma. Concepción, Roura Grabulosa, Pere, Vilà i Arbonès, Anna Maria
Format Journal Article
LanguageEnglish
Published Basel MDPI AG 03.10.2019
MDPI
Subjects
Acetic acid
Computer applications
cpmd
Decomposition
Dimers
Dinàmica molecular
Ethanolamine
Evolution
Ligands
Molecular dynamics
Morphology
Nanomaterials
Optical properties
Precursors
Simulation
sol-gel
Sol-gel processes
Spectrum analysis
Zinc
Zinc oxide
zno precursor
Òxid de zinc
United States > US
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Summary: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.
Bibliography:ObjectType-Article-1
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ISSN:2079-4991
2079-4991
DOI:10.3390/nano9101415