نتایج جستجو برای: cu ii surface dft slab method

تعداد نتایج: 2734505  

2014
Jialin Zhang Zhunzhun Wang Tianchao Niu Shengnan Wang Zhenyu Li Wei Chen

Revealing the graphene growth mechanism at the atomic-scale is of great importance for achieving high quality graphene. However, the lack of direct experimental observation and density functional theory (DFT) verification hinders a comprehensive understanding of the structure of the carbon clusters and evolution of the graphene growth on surface. Here, we report an in-situ low-temperature scann...

Journal: :Dalton transactions 2014
Christophe Fliedel Vitor Rosa Carla I M Santos Pablo J Gonzalez Rui M Almeida Clara S B Gomes Pedro T Gomes M Amélia N D A Lemos Gabriel Aullón Richard Welter Teresa Avilés

Two new Ar-BIAN Cu(II) complexes (where Ar-BIAN = bis(aryl-imino)acenaphthene) of formulations [CuCl2(Mes-BIAN)] (1) (Mes = 2,4,6-Me3C6H2) and [CuCl2(Dipp-BIAN)] (2) (Dipp = 2,6-iPr2C6H3) were synthesised by direct reaction of CuCl2 suspended in dichloromethane with the respective ligands Mes-BIAN (L1) and Dipp-BIAN (L2), dissolved in dichloromethane, under an argon atmosphere. Attempts to obta...

2016
D. M. Rampulla A. J. Gellman David S. Sholl

The rates of Br atom diffusion on several single crystalline Cu surfaces have been studied because of the potential impact of Br diffusion on the selectivity of alkyl bromide surface chemistry on Cu. Density functional theory (DFT) has been used to study the diffusion of isolated bromine atoms on a flat Cu surface, Cu(111), two Cu surfaces with straight steps, Cu(221) and Cu(533), and two kinke...

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه شیراز - دانشکده علوم 1391

in this research we have studied the effect of some transition-metals (cu, ag and au) substitutions on two-electron reduction potential of flavins by application of dft method. all geometries have been optimized at blyp level of theory and “6-31+g** + lanl2dz” mixed basis set. the frequency job at the same method and basis sets has been performed to obtain gibbs free energy of compounds. it h...

The aim of this work was to develop a new and simple coacervative extraction method for the preconcentration and spectrophotometric determination of Cu(II) in water samples. Dithizone was used as the chelating agent while an anionic surfactant, namely sodium dodecyl sulfate (SDS), was used as extracting agent at room temperature. Central composite design (CCD) based on response surface methodol...

سعید جلالی اسدآبادی, , مرتضی رفیعی, ,

  Work function and surface energy per unit area were calculated in the framework of density functional theory (DFT) with Linearized A ug mented Plane Wave Plus Local Orbital method in full potential for a clean symmetric slab of silicon containing two (top and bottom) surfaces. The surfaces were theoretically modeled using supercell technique by stacking a variety of silicon layers along (111)...

2016
Ahmed A. Hasanein Yasser R. Elmarassi Basant A. Ali

The intra-molecular charge transfer electronic transition in a series of D-π-A metal complexes dyes which could be used as sensitizers in DSSCs have been studied utilizing the TD-DFT method. The structure of these dyes are shown in figure 1, where different π-spacers (S) namely; benzene, furan, pyrrole and thiophene have been assigned. The transition metals studied were Co(III), Ni(II), Cu(I) a...

Journal: :ChemSusChem 2017
Yang Sik Yun Tae Yong Kim Danim Yun Kyung Rok Lee Jeong Woo Han Jongheop Yi

The reaction mechanism of glycerol hydrogenolysis to 1,2-propanediol over a spinel CuCr2 O4 catalyst was investigated by using DFT calculations. Theoretical models were developed from the results of experimental characterization. Adsorption configurations and energetics of the reactant, intermediates, final product, and transition states were calculated on Cu(1 1 1) and CuCr2 O4 (1 0 0). Based ...

Journal: :Chemical communications 2013
Fabian Bebensee Katrine Svane Christian Bombis Federico Masini Svetlana Klyatskaya Flemming Besenbacher Mario Ruben Bjørk Hammer Trolle Linderoth

Adsorption of tetrahydroxybenzene (THB) on Cu(111) and Au(111) surfaces is studied using a combination of STM, XPS, and DFT. THB is deposited intact, but on Cu(111) it undergoes gradual dehydrogenation of the hydroxyl groups as a function of substrate temperature, yielding a pure dihydroxy-benzoquinone phase at 370 K. Subtle changes to the adsorption structure upon dehydrogenation are explained...

2012
K. Berland T. L. Einstein P. Hyldgaard

The response of the Cu(111) Shockley surface state to an external electrical field is characterized by combining a density-functional theory calculation for a slab geometry with an analysis of the Kohn-Sham wave functions. Our analysis is facilitated by a decoupling of the Kohn-Sham states via a rotation in Hilbert space. We find that the surface state displays isotropic dispersion, quadratic u...

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