From ethanolamine precursor towards ZnO - How N is released from the experimental and theoretical points of view

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dc.contributor.authorGómez Núñez, Alberto
dc.contributor.authorAlonso Gil, Santiago
dc.contributor.authorLópez Martínez, Ma. Concepción
dc.contributor.authorRoura Grabulosa, Pere
dc.contributor.authorVilà i Arbonès, Anna Maria
dc.date.accessioned2019-10-10T10:05:30Z
dc.date.available2019-10-10T10:05:30Z
dc.date.issued2019-10-03
dc.date.updated2019-10-10T10:05:30Z
dc.description.abstractThis 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.
dc.format.extent1 p.
dc.format.mimetypeapplication/pdf
dc.identifier.idgrec691962
dc.identifier.issn2079-4991
dc.identifier.pmid31623410
dc.identifier.urihttps://hdl.handle.net/2445/142100
dc.language.isoeng
dc.publisherMDPI
dc.relation.isformatofReproducció del document publicat a: https://doi.org/10.3390/nano9101415
dc.relation.ispartofNanomaterials, 2019, vol. 9, num. 10, p. 1415-1-1415-16
dc.relation.urihttps://doi.org/10.3390/nano9101415
dc.rightscc-by (c) Gómez Núñez, Alberto et al., 2019
dc.rights.accessRightsinfo:eu-repo/semantics/openAccess
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/es
dc.sourceArticles publicats en revistes (Enginyeria Electrònica i Biomèdica)
dc.subject.classificationÒxid de zinc
dc.subject.classificationDinàmica molecular
dc.subject.otherZinc oxide
dc.subject.otherMolecular dynamics
dc.titleFrom ethanolamine precursor towards ZnO - How N is released from the experimental and theoretical points of view
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:eu-repo/semantics/publishedVersion

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