Real-time TD-DFT simulations in dye sensitized solar cells: The electronic absorption spectrum of alizarin supported on TiO2 nanoclusters

Journal of Chemical Theory and Computation

Volumn 6, Issue 9, 2010, Pages 2856-2865

  Sánchez De Armas, Rocío ^a   Oviedo López, Jaime ^a   San Miguel, Miguel A ^a   Sanz, Javier Fdez ^a   Ordejón, Pablo ^b   Pruneda, Miguel ^b  

^a UNIVERSITY OF SEVILLE   (Spain)

^b CSIC   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77956583023     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct100289t     Document Type: Article

References (32)

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31. The Ti atom basis set consists of 15 basis functions: two radial functions to represent the 4s electrons with cutoff radii 6.10 and 5.12 au, one radial function for the 4p orbitals with radius 3.11 au, and two functions for the 3d shell with radii 5.95 and 4.75 au. Oxygen electrons were described with 13 functions: two for the 2s shell with confinement radii 4.46 and 2.51 au, two functions for the 2p orbital with radii 6.17 and 2.33 au, and one function for 3d polarization shell with radius 5.06 au. The C atom basis set consists of 13 basis functions: two for the 2s states with radii 5.52 and 3.10 au, two for the 2p orbital with radii 6.91 and 3.03 au, and one function for the 3d polarization shell with radius 5.12 au. Finally, for the H atom, five functions were used: two radial functions for the 1s shell with radii 4.95 and 1.77 au and one function for the 2p polarization shell with a 5.07 au radius.
32. The standard TD-DFT (Gaussian 03 code) spectrum was fitted by assigning a Gaussian function to each electronic excitation frequency with an area proportional to the oscillator strength of that excitation. A single width parameter was chosen so the band broadening was similar to that in real time TD-DFT spectra.