STRUCTURAL AND ELECTRONIC PROPERTIES OF ANATASE TiO<sub>2</sub>THIN FILMS: PERIODIC B3LYP-D* CALCULATIONS IN 2D SYSTEMS

Albuquerque, Anderson R.; Santos, I. M. G.

doi:10.5935/0100-4042.20140187

Cited by 10 publications

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“…It was evident that during the growth process of the TiO 2 monocrystals, the faces with lower formation energies were preferentially exposed to a decrease in the total free surface energy of the particles. This made them more stable …”

Section: Resultsmentioning

confidence: 99%

Influence of the pretreatment and curing of alkoxysilanes on the protection of the titanium–aluminum–vanadium alloy

Salvador

Marcolin

Beltrami

et al. 2017

J of Applied Polymer Sci

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The use of coatings based on alkoxysilanes is one of the most effective ways to control the release of cytotoxic ions by metal implants. To improve the success rate of titanium–aluminum–vanadium implants, in this study, we evaluated the physicochemical, morphological, mechanical, and electrochemical behavior of hybrid coatings based on alkoxysilanes applied on the alloy. The coatings were prepared with the precursors 3‐(trimethoxysilyl propyl)methacrylate and tetraethoxysilane alkoxides by the sol–gel method. The curing of the coatings was evaluated at different temperatures (90, 180, and 300 °C) for 1 h. We carried out the pretreatment of the alloy by polishing and attacking it with sodium hydroxide. The results indicate that the temperature of 90 °C was effective for solvent evaporation and complete crosslinking of the film, and the alkaline pretreatment allowed the formation of a film with better anticorrosive performance; this indicated that the presence of hydroxyl groups on the surface improved the coating adhesion. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2017, 134, 45470.

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Section: Resultsmentioning

confidence: 99%

Influence of the pretreatment and curing of alkoxysilanes on the protection of the titanium–aluminum–vanadium alloy

Salvador

Marcolin

Beltrami

et al. 2017

J of Applied Polymer Sci

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“…The Ag unit cell is a cubic hexoctahedron (Fm 3 m space group), composed of a single nonequivalent atom with the lattice parameters a = b = c = 4.04 Å. We have previously studied this system and used this computational methodology for several conditions, including surfaces [19,20], point defects [21], and bulk disorder [22].…”

Section: Computational Methods and Modelsmentioning

confidence: 99%

Antimicrobial activity of TiO2:Ag nanocrystalline heterostructures: Experimental and theoretical insights

et al. 2015

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We report the synthesis and characterization of silver-decorated titanium dioxide (TiO 2 :Ag) nanoparticles, as well as a discussion of their antimicrobial activity. This material was synthesized by microwave-assisted hydrothermal treatment and characterized by complementary techniques. The minimum inhibitory concentration and minimum bactericidal/fungicidal concentration of TiO 2 :Ag nanoparticles against planktonic and biofilm-forming strains of methicillin-resistant Staphylococcus aureus, Candida species (spp.) and the total biofilm mass were determined. The basis of the biological activity of TiO 2 :Ag was investigated by electronic analysis of the material using theoretical quantum chemical calculations. In the proposed mechanism of action, the impregnated semiconductor donates electrons to the forbidden band gaps in the metal, generating point defects, with partially located electrons and holes at the surface, initiating a radical process involving the solvent and biological target. Our results suggest that this TiO 2 :Ag nanomaterial has potential for use in the development of new therapeutic agents.

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“…The calculated surface energy for the pure anatase (001) surface (1.56 J m À2 ) exhibits good agreement with other theoretical reports. 60,61 In this case, only the paramagnetic (N 2À ) scenario was considered due to the huge computational cost of diamagnetic doping, which consists of substitutional N 3À species summed to the number of oxygen vacancies. Further studies considering this scenario are in progress.…”

Section: Dft Calculationsmentioning

confidence: 99%

Photoelectrochemical and theoretical investigation of the photocatalytic activity of TiO₂ : N

et al. 2016

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STRUCTURAL AND ELECTRONIC PROPERTIES OF ANATASE TiO₂THIN FILMS: PERIODIC B3LYP-D* CALCULATIONS IN 2D SYSTEMS

Abstract: (100) > (112) > (110) ~ (103) > (001) >> (111), and crystal shape by Wulff construction in accordance with experimental data.]]>

Cited by 10 publications

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Influence of the pretreatment and curing of alkoxysilanes on the protection of the titanium–aluminum–vanadium alloy

Influence of the pretreatment and curing of alkoxysilanes on the protection of the titanium–aluminum–vanadium alloy

Antimicrobial activity of TiO2:Ag nanocrystalline heterostructures: Experimental and theoretical insights

Photoelectrochemical and theoretical investigation of the photocatalytic activity of TiO₂ : N

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STRUCTURAL AND ELECTRONIC PROPERTIES OF ANATASE TiO2THIN FILMS: PERIODIC B3LYP-D* CALCULATIONS IN 2D SYSTEMS

Abstract: (100) > (112) > (110) ~ (103) > (001) >> (111), and crystal shape by Wulff construction in accordance with experimental data.]]>

Cited by 10 publications

References 0 publications

Influence of the pretreatment and curing of alkoxysilanes on the protection of the titanium–aluminum–vanadium alloy

Influence of the pretreatment and curing of alkoxysilanes on the protection of the titanium–aluminum–vanadium alloy

Antimicrobial activity of TiO2:Ag nanocrystalline heterostructures: Experimental and theoretical insights

Photoelectrochemical and theoretical investigation of the photocatalytic activity of TiO2 : N

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STRUCTURAL AND ELECTRONIC PROPERTIES OF ANATASE TiO₂THIN FILMS: PERIODIC B3LYP-D* CALCULATIONS IN 2D SYSTEMS

Photoelectrochemical and theoretical investigation of the photocatalytic activity of TiO₂ : N