DFT Study with Inclusion of the Grimme Potential on Anatase TiO2: Structure, Electronic, and Vibrational Analyses
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Amer Chemical Soc
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Periodic DFT/B3LYP calculations for TiO2 anatase bulk were carried out including semiempirical dispersive interactions (DFT-D2) to pure Khon-Sham DFT energy. From this standard methodology, van der Waals (vdW) radii were optimized to 1.4214 angstrom for titanium and 1.3420 angstrom for oxygen centers in order to achieve a better structural description. The results from this approach (here named DFT/B3LYP-D*) showed a better description for lattice constants, vibrational IR and Raman, energy band gaps, and bulk modulus than default DFT/B3LYP and DFT/B3LYP-D. The dispersion correction showed more reliable results and was necessary to achieve a good agreement with reported single crystal results, without new formalism or additional computational cost.
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Journal of Physical Chemistry A. Washington: Amer Chemical Soc, v. 116, n. 47, p. 11731-11735, 2012.
