نتایج جستجو برای: cu ii surface dft slab method

تعداد نتایج: 2734505  

Journal: :Advanced Functional Materials 2022

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...

2004
Jin-Kyu Yang Se-Heon Kim Guk-Hyun Kim Hong-Gyu Park Yong-Hee Lee Sung-Bock Kim

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...

Journal: :Journal of Inorganic and Organometallic Polymers and Materials 2022

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...

2013
NADER ZAKI RICHARD M. OSGOOD ANDREW J. MILLIS CHRIS A. MARIANETTI

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 ...

ت. مگ, ژول, تکجو, رضا, محجوبی‌زاده, میلاد,

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(...

2004
M. B. Sweatman N. Quirke P. Pullumbi

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...

Journal: :Dalton transactions 2010
Feng Xu Wei Huang Xiao-Zeng You

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 ...

K. Zare M. Yari O. Moradi,

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...

Journal: :advances in environmental technology 0
bahareh sadeghalvad phd candidate in department of mining & metallurgical engineering, amirkabir university of technology, tehran, iran mojtaba torabzadehkashi b.a student in department of mining & metallurgical engineering, amirkabir university of technology, tehran, iran amir reza azadmehr assistance professor department of mining & metallurgical engineering, amirkabir university of technology, tehran, iran. [email protected], address: amirkabir university of technology, 424 hafez avenue, tehran, iran

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...

2012
NADER ZAKI DENIS POTAPENKO RICHARD OSGOOD PETER JOHNSON Nader Zaki

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...

نمودار تعداد نتایج جستجو در هر سال

با کلیک روی نمودار نتایج را به سال انتشار فیلتر کنید