Universitat de Barcelona
2019-10-10T10:05:30Z
2019-10-10T10:05:30Z
2019-10-03
2019-10-10T10:05:30Z
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.
Article
Versió publicada
Anglès
Òxid de zinc; Dinàmica molecular; Zinc oxide; Molecular dynamics
MDPI
Reproducció del document publicat a: https://doi.org/10.3390/nano9101415
Nanomaterials, 2019, vol. 9, num. 10, p. 1415-1-1415-16
https://doi.org/10.3390/nano9101415
cc-by (c) Gómez Núñez, Alberto et al., 2019
http://creativecommons.org/licenses/by/3.0/es
