Results of highly precise all-electron local spin density FLAPW calculations on (i) a close-packed 7-layer Ni (111) slab and (ii) a p (1 x 1) Ni monolayer on Cu (111) are presented. For Ni ( I l l ) , we find an enhancement of the magnetic moment for both the surface (to 0.63 pB) and sub-surface Ni layers (from a center layer value of 0.58 pB). In contrast, a slight decrease of the magnetic hyp...

Atomic layer deposition (ALD) of alumina using trimethylaluminum (TMA) has technological importance in microelectronics. This process has demonstrated a high potential in applications of protective coatings on Cu surfaces for control of diffusion of Cu in Cu2S films in photovoltaic devices and sintering of Cu-based nanoparticles in liquid phase hydrogenation reactions. With this motivation in m...

Metal complexes of (Z)-2-(pyrrolidin-2-ylidene)hydrazinecarbothioamide (L) with Cu(II), Co(II), and Ni(II) chlorides were tested against selected types of fungi and were found to have significant antifungal activities. The free-radical-scavenging ability of the metal complexes was determined by their interaction with the stable free radical 2,2''-diphenyl-1-picrylhydrazyl, and all the compounds...

Inhibition efficiencies of three amine derivatives (Diethylenetriamine (I), Triethylenetetramine (II), and Pentaethylenehexamine (III)) have been studied on corrosion of carbon steel using density functional theory (DFT) method in gas phase. Quantum chemical parameters such as EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), hardness (η), po...

A series of Cu(II), Co(II), and Zn(II), mononuclear Schiff base complexes were studied characterized by DFT calculations. The ligand was derived from the experiment condensing 5-acetyl-4-hydroxy-2H-1,3-thiazine-2,6(3H)-dione with o-phenylenediamine. has coordination sites on phenolic oxygen, azomethine nitrogen, amino group where it behaves as a monobasic tridentate. All structure constructed b...

Department of Chemistry and INSTM Refe Giuria 7, 10125 Turin, Italy. E-mail: carlo.l NIS Centre of Excellence, University of Turi Haldor Topsøe A/S, Nymøllevej 55, 2800 Kg CrisDI Center of Crystallography, Universit Southern Federal University, Zorge street 5 † Electronic supplementary information (sample description, in situ FTIR spectr DFT-based analysis of XAS and XES reversibility of the Cu...

Density-functional theory ~DFT! studies are performed to examine geometric and electronic properties of orthorhombic bulk V2O5 as well as of its ~010! oriented surface. Electronic states, total energies, as well as atom forces ~used to obtain equilibrium geometries! are computed with the ab initio full-potential linear augmented plane wave method. The V2O5(010) surface is modeled by periodic si...

In this paper, the localized TM surface waves of a nonlinear self-focusingleft-handed slab sandwiched between a uniform medium and a one-dimensionalphotonic crystal (1D PC) is analytically investigated. Our method is based on the firstintegral of the nonlinear Maxwell's equations. For the TM surface waves, the presenceof two electric field components makes the analysis difficult. Therefore, we ...

The new π-extended redox-active ligand with both TTF and triazole units, 6-(4,5-bis(propylthio)-1,3-dithiol-2-ylidene)-1H-[1,3]dithiolo[4',5':4,5]benzo [1,2-d] [1-3]triazole, has been successfully prepared. Based on the versatile ligand and Cu(tta)2 precursors (tta(-) = 4,4,4-trifluoro-1-(thiophen-2-yl)butane-1,3-dione), a TTF-based pentanuclear Cu(II) cluster (Cu5(tta)4(TTFN3)6) is synthesized...