Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 116, Issue 46, Pages 24792-24808Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp306638r
Keywords
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Funding
- CAPES
- FAPESP/CEPID [98/14324-0]
- CNPq
- FAPESP [2009/17752-0]
- Ministerio de Educacion y Cultura of the Spanish Government [CTQ2009-14541-C02]
- PROMETEO program of the Generalitat Valenciana [PROMETEO/2009/053]
- Programa de Cooperacion Cientifica con Iberoamerica (Brasil), Ministerio de Educacion [PHB2009-0065-PC]
- Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP) [09/17752-0, 98/14324-0] Funding Source: FAPESP
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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.
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