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Title: From ethanolamine precursor towards ZnO - How N is released from the experimental and theoretical points of view
Author: Gómez Núñez, Alberto
Alonso Gil, Santiago
López Martínez, Ma. Concepción
Roura Grabulosa, Pere
Vilà i Arbonès, Anna Maria
Keywords: Òxid de zinc
Dinàmica molecular
Zinc oxide
Molecular dynamics
Issue Date: 3-Oct-2019
Publisher: MDPI
Abstract: 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.
Note: Reproducció del document publicat a:
It is part of: Nanomaterials, 2019, vol. 9, num. 10, p. 1415-1-1415-16
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ISSN: 2079-4991
Appears in Collections:Articles publicats en revistes (Electrònica)

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