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 TiO 2 - clusters. © 2016 Author(s).

authors

• Aguilera Granja Juan Faustino
• Balbás L.C.
• Vega A.

publication date

• 2016-01-01

published in

• Journal of Chemical Physics  Journal

keywords

• Density functional theory; Energy gap; Ground state; Titanium dioxide; Density functionals; Gasphase; On state; Oxygen exchange; Spectroscopic measurements; Structural and electronic properties; Electronic properties

Digital Object Identifier (DOI)

• 10.1063/1.4954060

start page

end page

volume

• 144

issue

• 23