DUGiDocsFrom Ethanolamine Precursor Towards ZnO—How N Is Released from the Experimental and Theoretical Points of View
dc.contributor.author
dc.date.accessioned
2019-11-20T12:30:58Z
dc.date.available
2019-11-20T12:30:58Z
dc.date.issued
2019-10-03
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dc.description
Dades associades a l'article publicat a la revista
dc.description.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
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application/pdf
dc.language.iso
eng
dc.publisher
MDPI (Multidisciplinary Digital Publishing Institute)
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Reproducció digital del document publicat a: https://doi.org/10.3390/nano9101415
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Nanomaterials, 2019, vol. 9, núm. 10, p. 1415
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Articles publicats (D-F)
dc.rights
Attribution 4.0 International
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dc.title
From Ethanolamine Precursor Towards ZnO—How N Is Released from the Experimental and Theoretical Points of View
dc.type
info:eu-repo/semantics/article
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info:eu-repo/semantics/openAccess
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info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.identifier.idgrec
030343
dc.type.peerreviewed
peer-reviewed
dc.identifier.eissn
2079-4991