Cu与非金属双受主能级协同作用对TiO2光学特性的影响

采用基于密度泛函理论（DFT）体系下的第一性原理平面波超软赝势方法,研究纯锐钛矿相TiO₂在3d金属杂质Cu与非金属杂质C、N、F单掺及共掺情况下受主能级的协同作用.模拟计算掺杂前后的晶体结构、结合能、缺陷形成能、能带结构、分态密度及光学性质.结果发现：Cu-N共掺杂体系和Cu、N单掺杂体系对可见光的利用比其它体系好.Cu-N共掺体系与Cu、N分别单掺体系相比,有更小的禁带宽度,且浅受主能级上出现了更大的态密度分布.对光学性质的研究发现,Cu-N共掺体系有最高的吸收系数和反射率,因此,该体系对可见光的利用效果最好.其原因是Cu与N元素分别产生受主能级协同作用导致对可见光的响应效果最理想.     

Auger electron and characteristic energy loss spectra of plutonium

The Auger electron and characteristic loss spectra of plutonium have been obtained for the first time using a four grid retarding potential analyzer. The surface of this reactive metal was prepared by scribing in situ in good vacuum with a titanium carbide blade. Oxygen and carbon impurities were still present after scribing. The origin of the Auger electron and loss peaks is suggested, and a correlation is made with the peaks observed for uranium dioxide by Ellis and Campbell.     

Surface characterisation and electrochemical behaviour of porous titanium dioxide coated 316L stainless steel for orthopaedic applications

Porous titanium dioxide was coated on surgical grade 316L stainless steel (SS) and its role on the corrosion protection and enhanced biocompatibility of the materials was studied. X-ray diffraction analysis (XRD), atomic force microscopy (AFM), Fourier transform infrared (FTIR) spectroscopy, scanning electron microscopy (SEM) and energy dispersive X-ray analysis (EDAX) were carried out to characterise the surface morphology and also to understand the structure of the as synthesised coating on the substrates. The corrosion behaviour of titanium dioxide coated samples in simulated body fluid was evaluated using polarisation and impedance spectroscopy studies. The results reveal that the titanium dioxide coated 316L SS exhibit a higher corrosion resistance than the uncoated 316L SS. The titanium dioxide coated surface is porous, uniform and also it acts as a barrier layer to metallic substrate and the porous titanium dioxide coating induces the formation of hydroxyapatite layer on the metal surface.     

Electron and positron characteristics of dioxides of transition metals of group IV

The linear method of MT-orbitals is used to perform a self-consistent calculation of the band structure of dioxides of titanium, zirconium, and hafnium. Calculations are performed to determine total and partial densities of state, partial charges, total energy, and optical conductivity. Quasi-free positron states, positron lifetime, and contributions to the process of the annihilation of different electronic states are computed, and a study is made of the effect of oxygen vacancies and substitutional metallic impurities (Y, Mg) on the positron characteristics of cubic zirconium dioxide.Institute of the Physics of Strength and Materials Science, Siberian Branch, Russian Academy of Sciences. Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 9, pp. 97–104, September, 1993.     

高分辨等离子体质谱法测定高纯二氧化钛中痕量杂质

采用高分辨电感耦合等离子体质谱(HR-ICP-MS)法同时测定高纯二氧化钛中26种杂质元素。样品用硫酸铵和浓硫酸分解后,在高分辨质谱测量模式下避免了大量的质谱干扰。详细地研究了高浓度钛和硫酸的基体效应,讨论和确定了实验的最佳测定条件,应用标准加入法进行定量分析。结果表明,方法的检出限为0.004～0.63 μg·g-1,回收率为87.6%～106.4%,相对标准偏差(RSD)小于3.5%。方法准确、快速、简便,应用于高纯二氧化钛中杂质元素的测定,满意结果。     

Optical properties of anatase and rutile titanium dioxide: Ab initio calculations for pure and anion-doped material

The optical properties of rutile and anatase titanium dioxide (TiO₂) are calculated from the imaginary part of the dielectric function using pseudopotential density functional method within its generalized gradient approximation (GGA) and a scissors approximation. The fundamental absorption edges calculated for the unit cell of both rutile and anatase are consistent with experimentally reported results of single crystal rutile and anatase TiO₂ and with previous theoretical calculations. A significant optical anisotropy is observed in the anatase structure which holds promise for investigating the band gap modification with better visible-light response and provides a reliable foundation for addressing the effect of impurities on the fundamental absorption edge/band gap of anatase TiO₂. Further calculations on the electronic structure and the optical properties of C-, N-, and S-doped anatase TiO₂ are performed. The results are analyzed and discussed in terms of optical anisotropy and scissors approximations.     

Two-band conduction in TiO2

The contribution of electrons and holes to the electrical conduction of titanium dioxide TiO₂ in the Si/TiO₂/Al structure is determined in experiments on the injection of minority carriers from n-type and p-type silicon layers. It is established that both electrons and holes contribute to electrical conduction of the titanium dioxide layer in the Si/TiO₂/Al structure; i.e., the electrical conduction of titanium dioxide has a two-band nature.     

Atomic layer deposition of titanium dioxide thin films from tetraethoxytitanium and water

The structure and chemical composition of the titanium dioxide thin films formed by atomiclayer deposition (ALD) from tetraethoxytitanium and water precursors were studied by Rutherford backscattering spectrometry, X-ray photoelectron spectroscopy, grazing incidence X-ray diffraction, Fourier transform infrared spectroscopy, and atomic force microscopy. The deposited films were demonstrated to have good stoichiometry and anatase type polycrystalline structure. The growth per cycle of titanium dioxide was calculated by an ALD model taking into account the sizes and number of ligands in reactant molecules.     

Preparation and Raman Spectrum of Rutile Single Crystals Using Floating Zone Method

With anatase-type titanium dioxide as the raw materials, the futile type titanium dioxide single crystal is prepared using the floating zone method. The results of XRD measurement show that the grown crystal is highly crystalline with a futile structure, which has orientation to the c-axis. The four Raman vibration characteristic peaks （143, 240, 450 and 610 cm^-1） at room temperature show that the crystalline structure of the single crystal is a typical futile phase, meanwhile a new Raman peak at around 690 cm^-1 is found. The results of the Raman measurement at various temperatures for the single crystal show that the Raman frequency shifts are different.     

Investigation of the photoelectronic properties of nanocrystalline carbon- and nitrogen-doped titanium dioxide

This paper reports the results of the study of photoelectronic properties of nanocrystalline titanium dioxide doped with carbon and nitrogen. Photo-generated paramagnetic radicals were detected and identified in nanocrystalline titanium dioxide by the electron paramagnetic-resonance method. The concentrations of the radicals versus the carbon and oxygen content were determined in the dark and under light exposure. The presence of C and CO ₂ ^? -radicals in carbon-doped titanium dioxide and mainly N and NO radicals in nitrogen-doped titanium dioxide is shown. The concentration of the radicals increases under light exposure, which indicates the recharging processes of electronic states in the bandgap, due to the presence of a dopant, accompanied by generation of paramagnetic particles. The electron paramagnetic resonance data correlate with the kinetics of formaldehyde decomposition on the titanium dioxide samples under study.     

水热法制备二氧化钛纳米管-石墨烯复合光催化剂及其光催化性能

采用水热法制备了二氧化钛纳米管-石墨烯的复合光催化剂。利用X射线衍射仪、扫描电镜、透射电镜和拉曼光谱仪对复合材料进行了表征与分析,并对其光催化性能进行了测试。结果显示,同纯二氧化钛纳米管相比,二氧化钛纳米管-石墨烯的光催化性能较高。石墨烯与二氧化钛纳米管复合,充当电子受体,载流子迁移率得到提高,从而提升了光催化性能。     

Compositional and structural evolution of the titanium dioxide formation by thermal oxidation

Titanium oxide films were prepared by annealing DC magnetron sputtered titanium films in an oxygen ambient. X-ray diffraction （XRD）, Auger electron spectroscopy （AES） sputter profiling, MCs^＋-mode secondary ion mass spectrometry （MCs^＋-SIMS） and atomic force microscopy （AFM） were employed, respectively, for the structural, com- positional and morphological characterization of the obtained films. For temperatures below 875 K, titanium films could not be fully oxidized within one hour. Above that temperature, the completely oxidized films were found to be rutile in structure. Detailed studies on the oxidation process at 925K were carried out for the understanding of the underlying mechanism of titanium dioxide （TiO2） formation by thermal oxidation. It was demonstrated that the formation of crystalline TiO2 could be divided into a short oxidation stage, followed by crystal forming stage. Relevance of this recognition was further discussed.     

Influence of the Production Technology on the Optical Properties and Radiation Stability of TiO2 Pigments (Anatase)

The fluoride technology of producing the titanium dioxide pigment with the anatase structure by doping with Mg, Si, and Zn is described. The influence of technological regimes of producing and doping of anatase powders on their reflection and total solar radiation absorption coefficients and their changes after irradiation by electrons with energy of 30 keV are investigated.     

Rapid reduction of titanium dioxide nano-particles by reduction with a calcium reductant

Micro-, submicron-, and nano-scale titanium dioxide particles were reduced by reduction with a metallic calcium reductant in calcium chloride molten salt at 1173 K, and the reduction mechanism of the oxides by the calcium reductant was explored. These oxide particles, metallic calcium as a reducing agent, and calcium chloride as a molten salt were placed in a titanium crucible and heated under an argon atmosphere. Titanium dioxide was reduced to metallic titanium through a calcium titanate and lower titanium oxide, and the materials were sintered together to form a micro-porous titanium structure in molten salt at high temperature. The reduction rate of titanium dioxide was observed to increase with decreasing particle size; accordingly, the residual oxygen content in the reduced titanium decreases. The obtained micro-porous titanium appeared dark gray in color because of its low surface reflection. Micro-porous metallic titanium with a low oxygen content (0.42 wt%) and a large surface area (1.794 m² g⁻¹) can be successfully obtained by reduction under optimal conditions.     

Cotunnite-Structured Titanium Dioxide and the Hardest known Oxide

Combined theoretical and experimental investigations led to the discovery of a new polymorph of titanium dioxide with titanium nine-coordinated to oxygen in the cotunnite (PbCl 2 ) structure. Hardness measurements on the cotunnite-structured TiO 2 synthesized at pressures above 60 GPa and temperatures above 1000 K reveal that this material is the hardest oxide yet discovered. Furthermore, it is one of the least compressible (with a measured bulk modulus of 431 GPa) and hardest (with a microhardness of 38 GPa) polycrystalline materials studied thus far.     

Thermal Stability of the Structure and Optical Properties of Nanostructured TIO2 Films

Russian Physics Journal - The structure and optical properties of titanium dioxide films have been studied during annealing from 100 to 400°C. The films were obtained by ion-plasma...     

Steady state and time resolved laser-induced fluorescence of garlic plants treated with titanium dioxide nanoparticles

The study involves investigation of the effect of the interaction of titanium dioxide nanoparticles with garlic plant by spectroscopy techniques. For this, garlic plants have been grown in the laboratory under controlled conditions of light flux, temperature, humidity, and nutrient media. The growth and biomass parameters in terms of shoot length, fresh, and dry mass are found to increase upon the treatment of titanium dioxide nanoparticles while a reduction is observed in the root length of the garlic plants. The steady state laser-induced fluorescence, time resolved laser-induced fluorescence, and ultraviolet visible spectra of the control and titanium dioxide nanoparticles-treated plants have been acquired. The curve fitting data reveal that titanium dioxide nanoparticles decrease the intensity and fluorescence intensity ratio of red and far red chlorophyll fluorescence bands indicating increase in the photosynthetic activity and chlorophyll content. The evaluation of life time of the excited chlorophyll molecule shows that life time is effected by the treatment of the titanium dioxide nanoparticles. The results pertaining to ultraviolet visible measurement indicate increase in the concentration of chlorophyll a, chlorophyll b, total chlorophyll, carotenoid, and quercetin in the leaves of garlic plants treated with titanium dioxide nanoparticles.     

Studies on the Preparation of Magnetic Photocatalysts

A crystalline titanium dioxide coating was deposited onto silica insulated magnetite particles to prepare a stable magnetic photocatalyst. The direct deposition of crystalline titanium dioxide was conducted by aging dispersions of insulated magnetite particles in a titanium sol–gel precursor mixture at 60–90°C. The coating process was found to be influenced by pH, alkoxide precursor concentration, aging time and reaction temperature. A mechanism for the formation of the titanium dioxide coating has been proposed. The photocatalytic performance of the prepared particles was found to be related to the preparation conditions.     

Identification of the Dispersion Behavior of Surface Treated Nanoscale Powders

The stability of highly acidic metal oxide surface treatments on rutile titanium dioxide nanopowders (40 nm nominal particle size) is examined. Dispersions are characterized in terms of their sedimentation behavior and light scattering pattern. Using elliptically polarized light scattering (EPLS), agglomerates are identified as fractal structures and size analysis is performed according to the measured fractal dimension. The effect of ultrasonication on agglomerate size and structure (compactness) is quantified for tungsten oxide and molybdenum oxide surface treatments, as well as untreated titanium oxide. Surface treatments are shown to increase dispersion stability, as witnessed by the decreased size of large agglomerates and sedimentation behavior. The EPLS fractal studies, combined with ultrasonication analysis, reveals information of agglomerate shapes, primary particle bonds and structures, and agglomerate growth mechanisms.