title: Solid-state DFT-assisted Raman study of titaniate nanostructures.
abstract: The first principle solid-state computations in frame of Density Functional Theory have been employed to analyze the Raman spectra of typical titaniate nanostructures. The Raman scattering studies of the nanotitaniates synthesised hydrothermally at different temperature conditions are reported. Local Density Approximation in combination with linear-response computations have delivered detailed analysis of Raman spectra based on the reference Na2Ti3O7 and NaHTi3O7 structures. The interpretation of the most prominent spectral features commonly reported in the literature have been postulated.
authors.affiliation: Institute of Nuclear Chemistry and Technology, Dorodna 16, 03-195 Warsaw, Poland; Joint Institute for Nuclear Research, 141980 Dubna, Russia.
authors.forename: Katarzyna
authors.initials: K
authors.lastname: Łuczyńska-Szymczak
authors.forename: Wojciech
authors.initials: W
authors.lastname: Starosta
authors.forename: Kacper
authors.initials: K
authors.lastname: Drużbicki
mesh_terms: D008958:Models, Molecular; D049329:Nanostructures / Q000737:chemistry*; D011789:Quantum Theory; D013059:Spectrum Analysis, Raman; D014025:Titanium / Q000737:chemistry*
chemical_list: C009495:titanium dioxide; D014025:Titanium
keywords: Linear-response; Raman spectroscopy; Solid-state DFT; Titaniate nanostructures