dc.contributor.author
Gómez Núñez, Alberto
dc.contributor.author
Alonso Gil, Santiago
dc.contributor.author
López Martínez, Ma. Concepción
dc.contributor.author
Roura Grabulosa, Pere
dc.contributor.author
Vilà i Arbonès, Anna Maria
dc.date.issued
2019-10-10T10:05:30Z
dc.date.issued
2019-10-10T10:05:30Z
dc.date.issued
2019-10-03
dc.date.issued
2019-10-10T10:05:30Z
dc.identifier
https://hdl.handle.net/2445/142100
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.
dc.format
application/pdf
dc.format
application/pdf
dc.relation
Reproducció del document publicat a: https://doi.org/10.3390/nano9101415
dc.relation
Nanomaterials, 2019, vol. 9, num. 10, p. 1415-1-1415-16
dc.relation
https://doi.org/10.3390/nano9101415
dc.rights
cc-by (c) Gómez Núñez, Alberto et al., 2019
dc.rights
http://creativecommons.org/licenses/by/3.0/es
dc.rights
info:eu-repo/semantics/openAccess
dc.source
Articles publicats en revistes (Enginyeria Electrònica i Biomèdica)
dc.subject
Dinàmica molecular
dc.subject
Molecular dynamics
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
dc.type
info:eu-repo/semantics/publishedVersion
