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

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.

SUBMITTER: Gomez-Nunez A

PROVIDER: S-EPMC6835746 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature

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

Gómez-Núñez Alberto A Alonso-Gil Santiago S López Concepción C Roura-Grabulosa Pere P Vilà Anna A

Nanomaterials (Basel, Switzerland) 20191003 10

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 ...[more]

PMID: 31623410

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