نتایج جستجو برای: cu ii surface dft slab method
تعداد نتایج: 2734505 فیلتر نتایج به سال:
Abstract The nanomaterial containing amphiphile‐stabilized mononuclear Cu(II) is developed. material characterized by various spectroscopic techniques, such as X‐ray absorption spectrscopy (XAS), high‐resolution transmission electron microscopy, nuclear magnetic resonance (NMR), UV‐vis, and infrared spectroscopies. Since the structural data for amphiphile‐bound center not available, a theoretic...
We demonstrate the existence of surface waves in two-dimensional photonic crystal slab edges. In finite-sized air-terminated photonic crystal boundaries, the slab-edge mode turns into a lasing mode under pulsed optical pumping conditions. Analyses of the modal behaviors of the slab-edge modes by means of calculations based on the plane wave expansion method and the finite-difference time-domain...
Abstract Synthesis of new Fe(III), Co(II), Ni(II), and Cu(II) complexes two azo ligands; 1-(phenyldiazenyl) naphthalene-2-ol (sudan orange R, HL 1 ), sodium 2-hydroxy-5-[( E )-(4-nitrophenyl) diazenyl]benzoate (alizarin yellow GG, 2 ) have been reported. Stoichiometries 1:2 1:3 (M:L) the synthesized were approved by total-reflection X-ray fluorescence technique (TXRF) elemental analyses. The ge...
Submitted for the MAR13 Meeting of The American Physical Society The failure of DFT computations for a stepped-substratesupported monatomic highly-correlated wire system1 NADER ZAKI, RICHARD M. OSGOOD, ANDREW J. MILLIS, CHRIS A. MARIANETTI, Columbia University — The ab-initio method, density functional theory (DFT), has been immensely successful in its ability to predict physical properties of ...
Mixed-ligand Cu(II) complex was prepared by reaction of salicylaldehyde S-benzylisothiosemicarbazone hydrogenchloride ligand (H2L), Cu(ACo)2.H2O and 1,10-phenanthroline with general formulas [Cu(Phen)2Cl].H2L,Cl,H2O. Its structure was fully characterized by elemental analysis and IR method and single crystal diffraction was also used to better understanding of the molecular structure of the Cu(...
We describe a slit-pore model and a fast density functional theory (a 'slab-DFT') that predict gas adsorption and the isosteric heat in active carbons. The DFT parameters are fitted to reproduce adsorption isotherms of each pure gas in graphitic slit pores generated by Monte-Carlo simulation. A novel feature of this work is that gas surface interactions are calibrated to a high surface area car...
A series of novel cyano-bridged mixed-valent copper complexes with different nuclearities, where the cyanide group is obtained from the cleavage of a carbon-carbon (C-C) bond in acetonitrile under mild conditions, have been prepared and structurally characterized via a completely in situ synthetic method. The method is catalyzed by 2,2'-bipyridine and 1,10-phenanthroline-based Cu(II) complexes ...
The interaction between some heavy metal ions such as of Pb(II), Cd(II) and Cu(II) ions from aqueous solution adsorbed by single walled carbon nanotube (SWCNTs) and carboxylate group functionalized single walled carbon nanotube (SWCNT-COOH) surfaces were studied by atomic absorption spectroscopy. The effect of contact time, pH, initial concentration of ion, ionic strength and temperature on the...
heavy metals such as cu(ii) and pb(ii) are among the hazardous pollutants that lead to severe ecological problems and have a toxic effect on living organisms. the removal of cu(ii) and pb(ii) by iranian bentonite experiment were conducted in single component and multi component systems. the bentonite from the birjand area was characterized by x-ray diffraction pattern and ftir spectroscopy. the...
Submitted for the MAR08 Meeting of The American Physical Society From Order to Disorder and Back: Co on Narrow Stepped Cu NADER ZAKI, DENIS POTAPENKO, RICHARD OSGOOD, JR., Columbia University, PETER JOHNSON, Brookhaven National Lab — Bimetallic surface systems allow a ready template to explore the compositional dependence of surface phases. When these systems involve a vicinal substrate, the su...
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