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Aguilera-Granja F, Vega A, Balbás LC. New structural and electronic properties of (TiO2)10. J Chem Phys. 2016;144(23):234312doi: 10.1063/1.4954060.
Aguilera-Granja, F., Vega, A., & Balbás, L. C. (2016). New structural and electronic properties of (TiO2)10. The Journal of chemical physics, 144(23), 234312. https://doi.org/10.1063/1.4954060
Aguilera-Granja, F, et al. "New structural and electronic properties of (TiO2)10." The Journal of chemical physics vol. 144,23 (2016): 234312. doi: https://doi.org/10.1063/1.4954060
Aguilera-Granja F, Vega A, Balbás LC. New structural and electronic properties of (TiO2)10. J Chem Phys. 2016 Jun 21;144(23):234312. doi: 10.1063/1.4954060. PMID: 27334167.
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J Chem Phys. 2016 Jun 21;144(23):234312. doi: 10.1063/1.4954060.

New structural and electronic properties of (TiO2)10.

The Journal of chemical physics

F Aguilera-Granja, A Vega, L C Balbás

Affiliations

  1. Instituto de Física, Universidad Autónoma de San Luis Potosí, 78000 San Luis Potosí, Mexico.
  2. Departamento de Física Teórica, Atómica y Óptica, Universidad de Valladolid, E-47011 Valladolid, Spain.

PMID: 27334167 DOI: 10.1063/1.4954060

Abstract

We present, based on state of the art density functional theoretic calculations, a new putative ground state (GS) for the cluster (TiO2)10, which results more than 1 eV lower in energy than all those previously reported in the literature. The geometric and electronic properties of this new cluster are discussed in detail and in comparison with the rest. We analyze the implications of the new GS in the context of recent experiments of reactivity regarding oxygen exchange with gaseous CO2 in TiO2 nanostructures, and also in connection with a recent interpretation of photoelectron spectroscopic measurements of the band gap of gas phase TiO2 (-) clusters.

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