Search results for "transition [form factor]"
showing 10 items of 754 documents
Photoinduced ultrafast dye-to-semiconductor electron injection from nonthermalized and thermalized donor states.
2001
Electron injection from the transition metal complex Ru(dcbpy)(2)(NCS)(2) (dcbpy = 4,4'-dicarboxy-2,2'-bipyridine) into a titanium dioxide nanocrystalline film occurs on the femto- and picosecond time scales. Here we show that the dominating part of the electron transfer proceeds extremely rapidly from the initially populated, vibronically nonthermalized, singlet excited state, prior to electronic and nuclear relaxation of the molecule. The results are especially relevant to the understanding and design of molecular-based photovoltaic devices and artificial photosynthetic assemblies.
Synthesis, crystal structure and magnetic properties of the first structurally characterized 1,2-dithiocroconato-containing Cu(II) complex, [Cu(bpca)…
1996
Abstract The first crystal and molecular structure of a transition metal complex containing 1,2-dithiocroconate (1,2-dtcr, dianion of 1,2-dimercaptocylopent-1-ene-3,4,5-trione), [Cu(bpca)(H2O)]2[Cu(1,2-dtcr)2]·2H2O (where bpca is the bis(2-pyrdidylcarbonyl)amide anion), has been determined by single crystal X-ray diffraction methods. The compound crystallizesin the monoclinic syste, space group P21/c, with a = 11.661(3), b = 20.255(6), c = 8.265(3) A , s = 107.26(2)° and Z = 2. The structure is formally built of [Cu(1,2-dtcr)2]2− and [Cu(bpca)(H2O)]+ ions and water of hydration. The copper atom of the anion is situated at a crystallographic inversion centre, bonded to four sulfur atoms in a…
Atomistic Modeling of a New Storage
2008
It was observed that Me/Li2O and Me/LiF nanocomposites (Me is a metal that does not alloy with lithium) are able to exhibit an extra Li storage typically beyond the uptake of stoichiometric Li in the potential window 1.2 0.02 V, with pseudo-capacitive behavior and high-rate performance. Among the composites, the Ru/Li2O exhibits a high extra Li storage at this low potential. Moreover, the Li2O matrix allows one a higher storage in contact with transition metal than the LiF matrix [1,2]. To clarify the mechanism of the Li interfacial storage anomaly, we have performed comparative first principles calculations on the atomic and electronic structure of polar Ti/Li2O(111) and nonpolar Cu/LiF(00…
Cluster-model density functional study of a W–Cu(100) STM junction
1999
Abstract In this article, we investigate the electronic properties of different clusters modelling a tungsten tip, the Cu(1 0 0) surface and interacting W–Cu(1 0 0) systems in STM configuration. Electronic structure calculations are carried out within the LDA approximation of the Density Functional Theory (DFT). Both integrated (densities of states) and local properties (electronic density and electrostatic potential) are considered. The study is performed for top and hollow surface sites and two different tip–sample separations.
Titelbild: Direct CH Metalation with Chromium(II) and Iron(II): Transition-Metal Host / Benzenediide Guest Magnetic Inverse-Crown Complexes (Angew. …
2009
Chrom und Eisen als die neuesten Erganzungen des Konzepts der alkalimetallvermittelten Metallierung stellen J. Klett, R. E. Mulvey et al. in ihrer Zuschrift auf S. 3367 ff. vor. Das elektropositivere Natrium ist wesentlich fur die Reaktion, doch das weniger elektropositive Chrom oder Eisen ist es, das Benzol tatsachlich deprotoniert. Diese neuartige Reaktivitat kann mit einem Schachspiel verglichen werden, bei dem die Konigin (Na) dem Konig Schach bietet und der Springer (Cr, Fe) Matt setzt.
Determination of kinetic parameters of redox reactions using CE‐ICP‐MS: A case study for the reduction of Np(V) by hydroxylamine hydrochloride
2018
The rate constants k of the reduction of 5 × 10-5 M Np(V) to Np(IV) by hydroxylamine hydrochloride (HAHCl) in 1 M HCl have been determined by CE-ICP-MS in the temperature range of ϑ = 30-70°C and with varying concentrations of HAHCl from 1 to 7.2 M. The reaction was found to have (pseudo)first order kinetics with respect to HAHCl. The experimental results for k ranged from 0.0029(1) min-1 (ϑ = 40°C, c(HAHCl) = 3 M) to 0.039(7) min-1 (ϑ = 60°C, c(HAHCl) = 7.2 M). The activation energy of the reaction was determined as EA = (72 ± 10) kJ/mol. These results and a comparison with literature data show that the coupling of CE to ICP-MS provides a powerful analytical tool for the investigation of…
Photocatalytic coalescence of functionalized gold nanoparticles.
2009
A novel strategy for the synthesis of chromophore-functionalized AuNPs with a narrow size distribution is reported. It consists of increasing the size of preprepared NPs by means of a fast (second scale) and clean (light and an organic photocatalyst) method. The results agree with thiolate ligand liberation from the NP surface promoted by photogenerated radicals. This lets gold cores come together and finally coalesce.
Wedge filling and interface delocalization in finite Ising lattices with antisymmetric surface fields
2003
Theoretical predictions by Parry et al. for wetting phenomena in a wedge geometry are tested by Monte Carlo simulations. Simple cubic $L\ifmmode\times\else\texttimes\fi{}L\ifmmode\times\else\texttimes\fi{}{L}_{y}$ Ising lattices with nearest neighbor ferromagnetic exchange and four free $L\ifmmode\times\else\texttimes\fi{}{L}_{y}$ surfaces, at which antisymmetric surface fields $\ifmmode\pm\else\textpm\fi{}{H}_{s}$ act, are studied for a wide range of linear dimensions $(4l~Ll~320,30l~{L}_{y}l~1000),$ in an attempt to clarify finite size effects on the wedge filling transition in this ``double-wedge'' geometry. Interpreting the Ising model as a lattice gas, the problem is equivalent to a li…
The enhancement of ferromagnetism in uniaxially stressed diluted magnetic semiconductors
2003
We predict a new mechanism of enhancement of ferromagnetic phase transition temperature $T_c$ in uniaxially stressed diluted magnetic semiconductors (DMS) of p-type. Our prediction is based on comparative studies of both Heisenberg (inherent to undistorted DMS with cubic lattice) and Ising (which can be applied to strongly enough stressed DMS) models in a random field approximation permitting to take into account the spatial inhomogeneity of spin-spin interaction. Our calculations of phase diagrams show that area of parameters for existence of DMS-ferromagnetism in Ising model is much larger than that in Heisenberg model.
Domain-Enhanced Interlayer Coupling in Ferroelectric/Paraelectric Superlattices
2004
We investigate the ferroelectric phase transition and domain formation in a periodic superlattice consisting of alternate ferroelectric (FE) and paraelectric (PE) layers of nanometric thickness. We find that the polarization domains formed in the different FE layers can interact with each other via the PE layers. By coupling the electrostatic equations with those obtained by minimizing the Ginzburg-Landau functional we calculate the critical temperature of transition Tc as a function of the FE/PE superlattice wavelength and quantitatively explain the recent experimental observation of a thickness dependence of the ferroelectric transition temperature in KTaO3/KNbO3 strained-layer superlatti…