title: DFT study with inclusion of the Grimme potential on anatase TiO2: structure, electronic, and vibrational analyses.
abstract: Periodic DFT/B3LYP calculations for TiO(2) 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 Å for titanium and 1.3420 Å 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.
authors.affiliation: Laboratório de Combustíveis e Materiais, Departamento de Química, CCEN, Universidade Federal da Paraíba, Campus I, CEP 58059-900, João Pessoa, PB, Brazil.
authors.forename: Anderson R
authors.initials: AR
authors.lastname: Albuquerque
authors.forename: Marcos L
authors.initials: ML
authors.lastname: Garzim
authors.forename: Iêda M G dos
authors.initials: IM
authors.lastname: Santos
authors.forename: Valeria
authors.initials: V
authors.lastname: Longo
authors.forename: Elson
authors.initials: E
authors.lastname: Longo
authors.forename: Julio R
authors.initials: JR
authors.lastname: Sambrano