Quantum Mechanics Insight into the Microwave Nucleation of SrTiO3 Nanospheres
Impact
Scholar |
Other documents of the author: Moreira, Mario Lucio; Longo, V. M.; Avansi, Waldir; Ferrer, Mateus M.; Andres, Juan; Mastelaro, Valmor Roberto; Varela, José A.; Longo, Elson
Metadata
Show full item recordcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7013
comunitat-uji-handle3:10234/8638
comunitat-uji-handle4:
INVESTIGACIONThis resource is restricted
http://dx.doi.org/10.1021/jp306638r |
Metadata
Title
Quantum Mechanics Insight into the Microwave Nucleation of SrTiO3 NanospheresAuthor (s)
Date
2012Publisher
American Chemical SocietyISSN
1932-7447Type
info:eu-repo/semantics/articlePublisher version
http://pubs.acs.org/doi/abs/10.1021/jp306638rVersion
info:eu-repo/semantics/publishedVersionSubject
Abstract
An extensive investigation of strontium titanate, SrTiO3 (STO), nanospheres synthesized via a microwave-assisted hydrothermal (MAH) method has been conducted to gain a better insight into thermodynamic, kinetic, and ... [+]
An extensive investigation of strontium titanate, SrTiO3 (STO), nanospheres synthesized via a microwave-assisted hydrothermal (MAH) method has been conducted to gain a better insight into thermodynamic, kinetic, and reaction phenomena involved in STO nucleation and crystal growth processes. To this end, quantum-chemical modeling based on the density functional theory and periodic super cell models were done. Several experimental techniques were employed to get a deep characterization of structural and optical features of STO nanospheres. A possible formation mechanism was proposed, based on dehydration of titanium and strontium clusters followed by mesoscale transformation and a self-assembly process along an oriented attachment mechanism resulting in spherical-like shape. Raman and XANES analysis renders a noncentrosymmetric environment for the octahedral titanium, while infrared and first-order Raman modes reveal OH groups which are unsystematically incorporated into uncoordinated superficial sites. These results seem to indicate that the key component is the presence of distorted TiO6 clusters to engender a luminescence property. Analysis of band structure, density of states, and charge map shows that there is a close relationship among local broken symmetry, polarization, and energy split of the 3d orbitals of titanium. The interplay among these electronic and structural features provides necessary conditions to evaluate its luminescent properties under two-energy excitation. [-]
Is part of
The Journal of Physical Chemistry C, 116, 46Rights
Copyright © 2012 American Chemical Society
http://rightsstatements.org/vocab/InC/1.0/
info:eu-repo/semantics/restrictedAccess
http://rightsstatements.org/vocab/InC/1.0/
info:eu-repo/semantics/restrictedAccess
This item appears in the folowing collection(s)
- QFA_Articles [825]