Propriedades estruturais e eletrônicas de nanofilmes de TiO2 anatase: cálculos B3LYP-D* em sistemas periódicos bidimensionais

Structural and electronic properties of titanium dioxide (TiO2) thin films, in anatase phase, were investigated using periodic 2D calculations at density functional theory (DFT) level with B3LYP hybrid functional. The Grimme dispersion correction (DFT/B3LYP-D*) was included to better reproduce structural features. The electronic properties were discussed based on the band gap energy, and proved dependent on surface termination. Surface energies ranged from 0.80 to 2.07 J/m², with the stability orders: (101) > (100) > (112) > (110) ~ (103) > (001) >> (111), and crystal shape by Wulff construction in accordance with experimental data.

Why the Heyd-Scuseria-Ernzerhof hybrid functional description of VO2 phases is not correct

In contrast with recent claims that the Heyd-Scuseria-Ernzerhof (HSE) screened hybrid functional can provide a good description of the electronic and magnetic structures of VO2 phases [Eyert, Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.107.016401 107, 016401 (2011)], we show here that the HSE lowest-energy solutions for both the low-temperature monoclinic (M1) phase and the high-temperature rutile (R) phase, which are obtained upon inclusion of spin polarization, are at odds with experimental observations. For the M1 phase the ground state is (but should not be) magnetic, while the ground state of the R phase, which is also spin polarized, is not (but should be) metallic. The energy difference between the low-temperature and high-temperature phases has strong discrepancies with the experimental latent heat.

Propriedades estruturais e eletrônicas de nanofilmes de TiO2 anatase: cálculos B3LYP-D* em sistemas periódicos bidimensionais

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Propriedades eletrônicas e estruturais do PbTiO3: teoria do funcional de densidade aplicada a modelos periódicos

Calculations based on density functional theory at the B3LYP hybrid functional level applied to periodic models have been performed to characterize the structural and electronic properties of PbTiO3. Two different slab terminations (PbO and TiO2) have been considered to obtain and discuss the results of band structure, density of states, charge distribution on bulk and surface relaxation. It is observed that the relaxation processes are most prominent for the Ti and Pb surface atoms. The electron density maps confirm the partial covalent character of the Ti-O bonds. The calculated optical band gap and other results are in agreement with experimental data.

Propriedades eletrônicas, estruturais e constantes elásticas do ZnO

The electronic, structural properties and elastic constants of the wurtzite phase of zinc oxide, ZnO, was investigated using computer simulation at Density Functional Theory level, with B3LYP hybrid functional and Hartree-Fock methodology. The electronic properties as well the band energy was investigated through the analysis of the band structures and density of states (DOS), and the mechanical properties was studied through the calculus of the elastic constants C11, C33, C44, C12 e C13. The results are in good agreement with experimental data found in the literature and in accordance with results obtained by another theoretical methodology.

Evaluation of Bulk and Surfaces Absorption Edge Energy of Sol-Gel-Dip-Coating SnO2 Thin Films

The absorption edge and the bandgap transition of sol-gel-dip-coating SnO2 thin films, deposited on quartz substrates, are evaluated from optical absorption data and temperature dependent photoconductivity spectra. Structural properties of these films help the interpretation of bandgap transition nature, since the obtained nanosized dimensions of crystallites are determinant on dominant growth direction and, thus, absorption energy. Electronic properties of the bulk and (110) and (101) surfaces are also presented, calculated by means of density functional theory applied to periodic calculations at B3LYP hybrid functional level. Experimentally obtained absorption edge is compared to the calculated energy band diagrams of bulk and (110) and (101) surfaces. The overall calculated electronic properties in conjunction with structural and electro-optical experimental data suggest that the nature of the bandgap transition is related to a combined effect of bulk and (101) surface, which presents direct bandgap transition.

Static simulation of bulk and selected surfaces of anatase TiO2

A theoretical investigation has been carried out to characterize bulk and selected surfaces of anatase TiO2. The calculations are performed using a B3LYP hybrid functional and 6-31G basis set within the periodic density functional approximation. Optimization procedures have been employed to determine the equilibrium geometry of the crystal and slab surface models. The compressibility, band structure, and the bulk and surface charge distributions are reported. The surface relative energies are identified to follow the sequence: (001) < (101) < (100) much less than (110) < < < (111), from the most stable surface to the least stable one. Relaxation of (001) and (101) surfaces are moderate, with no displacements exceeding; approximate to0.19 Angstrom. The theoretical results are compared with previous theoretical studies and available experimental data. (C) 2001 Elsevier B.V. B.V. All rights reserved.

Theoretical analysis of the energy levels induced by oxygen vacancies and the doping process (Co, Cu and Zn) on SnO2 (110) surface models

Density functional calculation at B3LYP level was employed to study the surface oxygen vacancies and the doping process of Co, Cu and Zn on SnO2 (110) surface models. Large clusters, based on (SnO2)(15) models, were selected to simulate the oxidized (Sn15O30), half-reduced (Sn15O29) and the reduced (Sn15O28) surfaces. The doping process was considered on the reduced surfaces: Sn13Co2O28, Sn13Cu2O28 and Sn13Zn2O28. The results are analyzed and discussed based on a calculation of the energy levels along the bulk band gap region, determined by a projection of the monoelectron level structure on to the atomic basis set and by the density of states. This procedure enables one to distinguish the states coming from the bulk, the oxygen vacancies and the doping process, on passing from an oxidized to a reduced surface, missing bridge oxygen atoms generate electronic levels along the band gap region, associated with 5s/5p of four-/five-fold Sn and 2p of in-plane O centers located on the exposed surface, which is in agreement with previous theoretical and experimental investigations. The formation energy of one and two oxygen vacancies is 3.0 and 3.9 eV, respectively. (C) 2001 Elsevier B.V. B.V. All rights reserved.

Propriedades eletrônicas e estruturais do PbTiO3: teoria do funcional de densidade aplicada a modelos periódicos

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Propriedades eletrônicas, estruturais e constantes elásticas do ZnO

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Synthesis, X-ray Crystal Structure and Theoretical Calculations of Antileishmanial Neolignan Analogues

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Synthesis, X-ray crystal structure and theoretical calculations of antileishmanial neolignan analogues

A síntese e a estrutura cristalina por difração de raios-X de dois análogos de neolignanas, 2-(4-clorofenil)-1-feniletanona (20) e 2-[tio(4-clorofenil)]-1-(3,4-dimetoxifenil)propan-1-ona (12) são descritas. O composto 12 apresenta atividade intracelular contra Leishmania donovani e Leishmania amazonensis de amastigotas que causam a leishmaniose tegumentar e visceral. Além disso, a teoria do funcional de densidade (DFT) com o funcional híbrido B3LYP foi empregado para calcular um conjunto de descritores moleculares para dezenove análogos sintéticos de neolignanas com atividades antileishmaniose. Posteriormente, a análise discriminante stepwise foi realizada para investigar possíveis relações entre a estrutura molecular e atividades biológicas. Por meio dessa análise os compostos foram classificados em dois grupos ativos e inativos de acordo com seu grau de atividade biológica, e as propriedades mais importantes foram as cargas de alguns átomos, a afinidade eletrônica e o ClogP.

Europium doped zinc sulfide: a correlation between experimental and theoretical calculations

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Modelagem e Simulação Computacional das propriedades estruturais, eletrônicas e constantes elásticas do ZnO

The electronic, structural properties and elastic constants of the wurtzite phase of zinc oxide, ZnO, was investigated using computer simulation at Density Functional Theory level, with B3LYP hybrid functional and Hartree-Fock methodology. The electronic properties as well the band energy was investigated through the analysis of the band structures and density of states (DOS), and the mechanical properties was studied through the calculus of the elastic constants C11, C33, C44, C12 e C13. The results are in good agreement with experimental data found in the literature and in accordance with results obtained by another theoretical methodology

A theoretical analysis of Sb5+ incorporation in highly doped SnO2 matrix

We have used the periodic quantum-mechanical method with density functional theory at the B3LYP hybrid functional level in order to study the doping of SnO2 with pentavalent Sb5+. The 72-atom 2x3x2 supercell SnO2 (Sn24O48) was employed in the calculations. For the SnO2:4%Sb , one atom of Sn was replaced by one Sb atom. For the SnO2:8%Sb, two atoms of Sn were replaced by two Sb atoms. The Sb doping leads to an enhancement in the electrical conductivity of this material, because these ions substitute Sn4+ in the SnO2 matrix, leading to an electronic density rise in the conduction band, due to the donor-like behavior of the doping atom. This result shows that the bandgap magnitude depends on the doping concentration, because the energy value found for SnO2:4%Sb was 2.8eV whereas for SnO2:8%Sb it was 2.7eV. It was also verified that the difference between the Fermi level and the bottom of the conduction band is directly related to the doping concentration. - See more at: http://www.eurekaselect.com/117255/article#sthash.Z5ezhCQD.dpuf