2026-04-14T02:45:30Zhttps://recercat.cat/oai/requestoai:recercat.cat:10256/171792024-06-18T11:50:39Zcom_2072_452955com_2072_2054col_2072_453063
RECERCAT
author
Gómez Núñez, Alberto
author
Alonso Gil, Santiago
author
López, Concepción
author
Roura Grabulosa, Pere
author
Vilà, Anna
2024-06-18T11:50:38Z
2024-06-18T11:50:38Z
2019-10-03
http://hdl.handle.net/10256/17179
Dades associades a l'article publicat a la revistaThis 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
Attribution 4.0 International http://creativecommons.org/licenses/by/4.0/ info:eu-repo/semantics/openAccess
Etanolamines
Ethanolamines DEM
Materials nanoestructurats
Nanostructured materials
From Ethanolamine Precursor Towards ZnO—How N Is Released from the Experimental and Theoretical Points of View
info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion peer-reviewed