MGO(001) SURFACE
Effects of Atomic N Adsorption on Electronic Structures of MgO (001) Surface
... surface slab is sandwiched by two vacuum layers (14 Å), the thickness of which sufficiently is large to avoid spurious interactions between the periodic images of the supercell perpendicular to the surfaces [12]. ...
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Biodegradable Mg/HA/TiO2 Nanocomposites Coated with MgO and Si/MgO for Orthopedic Applications: A Study on the Corrosion, Surface Characterization, and Biocompatability
... by MgO coating synthesized using micro-arc oxidation in a multi-step surface modification ...porous MgO coating as an intermediate layer was prepared on the surface of AZ31 magnesium alloy to ...
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Modelling of silver adhesion on MgO(100) surface with defects
... One important general conclusion to be drawn from our ab initio Hartree–Fock calculations is that chemical bond formation is not important for the perfect Ag/MgO(100) interface. This is true also for ...
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Surface modification of Fe2O3 and MgO nanoparticles with agrowastes for the treatment of chlorosis in Glycine max
... Chlorosis is a common widespread plant disease caused due to the lack of chlorophyll in plants. This lack of chlo- rophyll is reported to be influenced by poor iron uptake by plants from the soil. Treatment of chlorosis ...
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Effects of structural relaxation on calculations of the interface and transport properties of Fe/MgO(001) tunnel junctions
... atomic positions both within the GGA and the LSDA as shown in Fig. 6. It is clear from this figure that the transmis- sion coefficient remains almost unchanged at the vicinity of the Fermi level. The change in the TMR is ...
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Growth and characterization of thin Cu phthalocyanine films on MgO(001) layer for organic light emitting diodes
... the surface morphology of 20-nm- thick CuPc films (Figure 3a) before and after annealing at (Figure 3b) 150°C, and (Figure 3c) 250°C, ...the MgO(001) underlayer ...
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The prediction of metastable impact electronic spectra (MIES): perfect and defective MgO(001) surfaces by state-of-the-art methods
... the surface density of states (DOS ) projected on the 1s orbital of the He1 atom, which is calculated along its ...perfect MgO surface and for an MgO surface with different ...
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Charge ordering on the surface of Fe3O4(001)
... on MgO 共 001 兲 substrates in which the ( 冑 2 ⫻ 冑 2)R45° symmetry and the charge balance are achieved by the removal of one oxygen ion per unit cell and by in- creasing the charge of the octahedral iron ions ...
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Tailoring of polar and nonpolar ZnO planes on MgO (001) substrates through molecular beam epitaxy
... AFM image of the film grown at 420°C is more ‘stripe’- like. These features are an obvious difference and are in agreement with previous reports [11,12], which further confirms the structural observations from XRD and ...
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An Electrochemical Sensor on the Novel MgO-PEDOT:PSS Platform for Sensitive Bisphenol A Determination
... at MgO-PP/CPE under optimized experimental ...of MgO-PP/CPE for BPA electrochemical oxidation can be attributed to the large surface area of MgO and the facile electron transfer properties of ...
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Long range charge order on the Fe3O4(001) surface
... ever, we observe a different shift between adjacent Fe rows and most importantly, the set in of long-range order. We propose a mechanism to explain the observed charge ordered surface based on electron-lattice ...
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A DFT Calculation of Nb and Ta (001) Surface Properties
... The surface structural properties are of immense importance when artificial fabrication of materials with desirable properties is ...the surface energetics of the transition metals is a rapidly grow- ing ...
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Cycloaddition Reactions of 1,3 Cyclohexadiene on the Silicon(001) Surface
... Si(001) surface were ...Si(001) surface. Surface isomerization reactions connecting [4+2] and [2+2] are very unlikely due to a high energy barrier, implying that the surface ...
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Formation of a mixed ordered termination on the surface of LaAlO3(001)
... In Fig. 1(a), we show the diffraction pattern of an as- received sample, taken at 875 ◦ C, which shows an unrecon- structed surface. The sample was then annealed in situ for about seven hours at a temperature of ...
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Carrier density control of the SrTiO3 (001) surface 2DEG studied by ARPES
... structure calculations. [17] While there is strong indirect evidence for this picture, [18] direct measurements of the 2DEG band structure proved difficult. Quantum oscillation measurements at the LAO/STO interface were ...
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Vacancy diffusion in the Cu(001) surface I: An STM study
... created surface vacancies at low temperature ...monatomic surface vacancy which could then be combined with the 717 meV that we measured to obtain the vacancy formation ...
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Oxygen Adsorption on Anatase TiO2 (101) and (001) Surfaces from First Principles
... along surface normal to avoid the unwanted interaction between the slab and its period ...(001) surface models are schematically shown in ...the surface, the ...
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Visualizing atomic-scale redox dynamics in vanadium oxide-based catalysts
... the surface, however, the vanadium atom displacements are less restricted and may thereby form a disordered structure rather than a net ...the surface also results in a very low barrier for the vanadium ...
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(2x4) GaP(001) surface: Atomic structure and optical anisotropy
... The calculations were based on density-functional theory in local-density approximation 共 DFT-LDA 兲 . The electron- ion interaction was described by nonlocal norm-conserving pseudopotentials. 35 The Ga 3d electrons are ...
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Combined (1×2)→(1×1) transition and atomic roughening of Ge(001) studied with surface x-ray diffraction
... The change in integrated intensity I;„, implies that the Ge(001) surface undergoes a structural phase transition in which the fraction of the surface area which is coherently reconstruct[r] ...
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