Research Article
Strongly Bound Frenkel Excitons on TiO2 Nanoparticles: An Evolutionary and DFT Approach
Table 3
Energetic parameters of NPs obtained at the PBE0/def2-TZVP level of theory. Energies in eV.
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aExperimental IP obtained by electron impact threshold measurements from Ref. [91]. bExperimental adiabatic EA of the (TiO2)10 neutral system obtained by magnetic-bottle photoelectron spectroscopy (PES) apparatus equipped with a laser vaporization cluster source from Ref. [92]. cFirst IP of TiO2 from ionization efficiency curves and appearance potentials by electron impact [93]. dTheoretical adiabatic IP was obtained for the (TiO2)15 system from Ref. [28]. eExperimental EA of 3.9 eV for the TiO2 nanoporous films from Ref. [94]. fExperimental EA for bulk anatase and rutile by ultraviolet photoelectron spectroscopy (UPS) from Ref. [95]. gTheoretical IP using DFT and the screened nonlocal exchange-correlation density functional (HSE06) from Ref. [96]. hExperimental IP by photoelectron yield spectra of anatase TiO2 and EA estimated through the conduction band edge from Ref. [97]. iFrom Ref. [98]. |