نتایج جستجو برای: cu ii surface dft slab method
تعداد نتایج: 2734505 فیلتر نتایج به سال:
A single-use electrochemical sensor using ionic liquid mediated hollow fiber-graphite working electrode was fabricated for the first time. The screening tool was developed by coupling this electrode with differential pulse voltammetry (DPV) for in-situ pre-concentration and determination of Zn(II) and Cu(II). In our plot, porous polypropylene hollow fiber membrane was divided into pieces of 2 c...
Attention has been paid to the application of biochar in remediation heavy metal contamination soils. In this study, two modification methods, bleaching and activation, were used enhance sorption Cu(II) Pb(II). Multiple techniques, including XPS, FTIR 13C NMR, applied investigate properties bleached activated biochars. Combined with density functional theory (DFT) calculations, structural chang...
An effective mass theory of sub-surface STM is developed. Sub-surface structures such as quantum dots embedded into a semiconductor slab are considered. States localised around sub-surface structures match on to a tail that decays into the vacuum above the surface. It is shown that the lateral variation of this tail may be found from a surface envelope function provided that the effects of the ...
The synthesis of ligand LTH8, based on a thiophene framework containing two bis(aminomethyldiphosphonate) functions in ortho position to the central sulfur atom, is described, together with the characterization of the intermediate compounds. The physico-chemical properties of the ligand were first studied by means of potentiometry and UV-Vis absorption spectrophotometric titrations to determine...
The heterobimetallic complex [Cu(II)Mn(III)(L)(2)(py)(4)](ClO(4))·EtOH (1) built using the pro-ligand 2,2'-biphenol (LH(2)), contains a rare example of a Jahn-Teller compressed Mn(III) centre. Dc magnetic susceptibility measurements on 1 reveal a strong antiferromagnetic exchange between the Cu(II) and Mn(III) ions mediated through the phenolate O-atoms (J = -33.4 cm(-1)), with magnetisation me...
introduction: the purpose of this study was to evaluate the morphologic surface of guttapercha cones after cutting with different methods. materials and methods: the apical 3 millimeters of forty standardized, gutta-percha cones size 40 were cut off using scissors or a scalpel against a glass slab. the samples were then examined under scanning electron microscopy (sem) for topographic deformit...
Titanium (Ti) and its alloys have been widely used in clinics for years. However, their bio-inert surface challenges application in patients with compromised surgical conditions. Numerous studies were conducted to modify the surface topography and chemical composition of Ti substrates, for the purpose of obtaining antibacterial, angiogenic, and osteogenic activities. In this study, using green ...
Density functional theory (DFT) is widely used in surface science, but for some properties the predictions depend strongly on the approximation used for exchange–correlation energy. We note recent suggestions that the widely used generalized gradient approximation (GGA) is inferior to the local density approximation (LDA) for the surface formation energy σ of both transition metals and oxides. ...
Transition metal (Cd(II), Co(II), Cu(II), Fe(III), Ni(II), Pd(II), Pt(II), Ru(III), Zn(II)) complexes of cefoperazone (CFP) were synthesized and their spectroscopic (IR, UV-Vis), magnetic, thermal (DTA-TG) mass investigations conducted to characterize the metal-based complexes. Detailed insights into electronic structures provided by performing density functional theory (DFT) computations. Thei...
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