Search results for "Conduction band"
showing 8 items of 8 documents
Comparison between catalytic and catalytic photo-assisted propene hydration by using supported heteropolyacid
2012
Abstract Hybrid materials have been prepared by impregnation of the heteropolyacid H 3 PW 12 O 40 on commercial TiO 2 . The polyoxometalates (POM) amount deposited was 15, 30, 50 and 70% with respect to the weight of the TiO 2 support. Moreover two samples containing a POM amount of 15, and 50% with respect to the weight of SiO 2 were also prepared for the sake of comparison. All prepared samples were efficient catalysts for the hydration of propene to 2-propanol in gas–solid regime at atmospheric pressure and at temperatures ranging between 50 and 85 °C. The study carried out on the hybrid TiO 2 based materials evidenced that, as far as the catalytic activity is concerned, exists an optimu…
Negative U‐properties of the oxygen‐vacancy in ZnO
2006
It is shown that the intensity of the oxygen vacancy (VO) related emission in ZnO at 2.45 eV correlates to the concentration of the donor level E4. E4 is located 530 meV below the conduction band and attributed to the VO0/++ recharging. Deep level transient spectroscopy (DLTS) experiments with optical excitation locate the VO2+/+ level position 140 meV below the conduction band and give evidence for the “negative- U” properties of the oxygen vacancies in ZnO. (© 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)
DFT study of a singleF center in cubic SrTiO3 perovskite
2006
Various properties of a cubic phase of SrTiO3 perovskite containing single F centers (neutral oxygen vacancies), including energies of their formation and migration, were simulated using different formalisms of density functional theory (DFT) as implemented into CRYSTAL-2003 and VASP computer codes. The lattice relaxation around the F center was found to be sensitive to both shape and size of supercells used. The larger the supercell, the closer the defect energy level in the bandgap lies to the conduction band bottom. It approaches the optical ionization energy of 0.49 eV for 270- and 320-atom supercells, where the distance between neighboring defects increases up to four lattice constants…
Silver Sulfide Nanoclusters and the Superatom Model
2015
The superatom model of electron-shell closings has been widely used to explain the stability of noble-metal nanoclusters of few nanometers, including thiolate-protected Au and Ag nanoclusters. The presence of core sulfur atoms in silver sulfide (Ag–S) nanoclusters renders them a class of clusters with distinctive properties as compared to typical noble-metal clusters. Here, it is natural to ask whether the superatom model is still applicable for the Ag–S nanoclusters with mixed metal and nonmetal core atoms. To address this question, we applied density functional simulations to analyze a series of Ag–S nanoclusters: Ag14S(SPh)12(PPh3)8, Ag14(SC6H3F2)12(PPh3)8, Ag70S16(SPh)34(PhCO2)4(triphos…
Calculation of surface quantum levels in tellurium inversion layers
1978
Electrical Behaviour of Heterobimetallic [MM′(EtCS2)4] (MM′=NiPd, NiPt, PdPt) and MM′X-Chain Polymers [PtM(EtCS2)4I] (M=Ni, Pd)
2012
Herein, we report the isolation of new heterobimetallic complexes [Ni0.6Pd1.4ACHTUNGTRENUNG(EtCS2)4] (1), [NiPtACHTUNGTRENUNG(EtCS2)4] (2) and [Pd0.4Pt1.6ACHTUNGTRENUNG(EtCS2)4] (3), which were constructed by using transmetallation procedures. Subsequent oxidation with iodine furnished the MM'X monodimensional chains [Ni0.6Pt1.4ACHTUNGTRENUNG(EtCS2)4I] (4) and [Ni0.1Pd0.3Pt1.6ACHTUNGTRENUNG(EtCS2)4I] (5). The physical properties of these systems were investigated and the chain structures 4 and 5 were found to be reminiscent of the parent [Pt2ACHTUNGTRENUNG(EtCS2)4I] species. However, they were more sensitively dependent on the localised nature of the charge on the Ni ion, which caused spont…
Tin-related double acceptors in gallium selenide single crystals
1998
Gallium selenide single crystals doped with different amounts of tin are studied through resistivity and Hall effect measurements in the temperature range from 30 to 700 K. At low doping concentration tin is shown to behave as a double acceptor impurity in gallium selenide with ionization energies of 155 and 310 meV. At higher doping concentration tin also introduces deep donor levels, but the material remains p-type in the whole studied range of tin doping concentrations. The deep character of donors in gallium selenide is discussed by comparison of its conduction band structure to that of indium selenide under pressure. The double acceptor center is proposed to be a tin atom in interlayer…
Transport measurements in InSe under high pressure and high temperature: shallow-to-deep donor transformation of Sn related donor impurities
2003
We have investigated the temperature dependence of the transport parameters of Sn-doped InSe at different pressures, up to 2.5 GPa. A noticeable change in the temperature dependence of all the transport parameters has been observed above 1.2 GPa. This fact is explained by assuming the transformation of Sn shallow donors into deep donors at a hydrostatic pressure of 1.1 GPa, and by taking into account the transfer of electrons from the absolute minimum to higher energy minima in the conduction band. At ambient pressure, the position of the Sn deep level is estimated to lie 75 ± 20 meV above the absolute conduction-band minimum.