Search results for "Note"

Pyridazine-Supported Polymeric Cyanometallates with Spin Transitions

2019

Heterometallic cyano-bridged spin-crossover complexes form a large family of switchable compounds with different structural motives and diverse transition characteristics. Here we report on the hysteretic water-dependent spin transitions found in the family of [Fe(pyridazine)2M(CN)4] frameworks (M = Ni, Pd, Pt). The structure of three new spin-crossover compounds is built of cyanometallic layers supported by pyridazine ligands. The frameworks contain water guest molecules that can be removed upon heating. Spin transition was found in both hydrated and dehydrated compounds, while the removal of water stimulated a complete spin state switch. Mössbauer spectroscopy revealed two different …

The interplay between wetting and phase behaviour in binary polymer films and wedges: Monte Carlo simulations and mean field calculations

2005

By confining a binary mixture, one can profoundly alter its miscibility behaviour. The qualitative features of miscibility in confined geometry are rather universal and are shared by polymer mixtures as well as small molecules, but the unmixing transition in the bulk and the wetting transition are typically well separated in polymer blends. We study the interplay between wetting and miscibility of a symmetric polymer mixture via large scale Monte Carlo simulations in the framework of the bond fluctuation model and via numerical self-consistent field calculations. The film surfaces interact with the monomers via short-ranged potentials, and the wetting transition of the semi-infinite system …

Effects of Nid-levels on the electronic band structure of NixCd1-xO semiconducting alloys

2017

NixCd1-xO has a ∼3 eV band edge offset and bandgap varying from 2.2 to 3.6 eV, which is potentially important for transparent electronic and photovoltaic applications. We present a systematic study of the electronic band structure of NixCd1-xO alloys across the composition range. Ion irradiation of alloy samples leads to a saturation of the electron concentration associated with pinning of the Fermi level (EF) at the Fermi stabilization energy, the common energy reference located at 4.9 eV below the vacuum level. The composition dependence of the pinned EF allows determination of the conduction band minimum (CBM) energy relative to the vacuum level. The unusually strong deviation of the CBM…

Ab initio calculations of PbTiO 3 /SrTiO 3 (001) heterostructures

2016

We performed ab initio calculations for the PbTiO3/SrTiO3 (001) heterostructures. For both PbO and TiO2-terminations of the PbTiO3 (001) thin film, augmented on the SrTiO3 (001) substrate, the magnitudes of atomic relaxations Δz increases as a function of the number of augmented monolayers. For both terminations of the augmented PbTiO3 (001) nanothin film, all upper, third and fifth monolayers are displaced inwards (Δz is negative), whereas all second, fourth and sixth monolayers are displaced outwards (Δz is positive). The B3PW calculated PbTiO3/SrTiO3 (001) heterostructure band gaps, independently from the number of augmented layers, are always smaller than the PbTiO3 and SrTiO3 bulk band…

The effect of magnetic anisotropy on the spin configurations of patterned La(0.7)Sr(0.3)MnO3 elements.

2013

We study the effect of magnetocrystalline anisotropy on the magnetic configurations of La0.7Sr0.3MnO3 bar and triangle elements using photoemission electron microscopy imaging. The dominant remanent state is a low energy flux-closure state for both thin (15 nm) and thick (50 nm) elements. The magnetocrystalline anisotropy, which competes with the dipolar energy, causes a strong modification of the spin configuration in the thin elements, depending on the shape, size and orientation of the structures. We investigate the magnetic switching processes and observe in triangular shaped elements a displacement of the vortex core along the easy axis for an external magnetic field applied close to t…

Experimental and theoretical investigation of Cr1-xScxN solid solutions for thermoelectrics

2016

The ScN- and CrN-based transition-metal nitrides have recently emerged as a novel and unexpected class of materials for thermoelectrics. These materials constitute well-defined model systems for investigating mixing thermodynamics, phase stability, and band structure aiming for property tailoring. Here, we demonstrate an approach to tailor their thermoelectric properties by solid solutions. The trends in mixing thermodynamics and densities-of-states (DOS) of rocksalt-Cr1-xScxN solid solutions (0 ≤ x ≤ 1) are investigated by first-principles calculations, and Cr1-xScxN thin films are synthesized by magnetron sputtering. Pure CrN exhibits a high power factor, 1.7 × 10−3 W m−1 K−2 at 720 K, en…

Adatom Island Diffusion on Metal Fcc(100) Surfaces

2001

We study the energetics and atomic mechanisms of diffusion of adatom islands on fcc(100) metal surfaces. For small islands, we perform detailed microscopic calculations using semi-empirical embedded-atom model and glue potentials in the case of Cu and Al, respectively. Combining systematic saddle-point search methods and molecular statics simulations allows us to find all the relevant transition paths for island motion. In particular, we demonstrate that there are novel many-body mechanisms such as internal row shearing which can, in some cases, control the island dynamics. Next, we show how using the master equation formalism, diffusion coefficients for small islands up to about five atoms…

Spin Crossover? An Overall Perspective

2005

Temperature and pressure effects on the spin state of ferric ions in the [Fe(sal2-trien)][Ni(dmit)2] spin crossover complex

2008

Abstract Thermal and pressure effects have been investigated on the [Fe(sal 2 -trien)][Ni(dmit) 2 ] spin crossover complex by means of Mossbauer spectroscopic, calorimetric, X-ray diffraction and magnetic susceptibility measurements. The complex displays a complete thermal spin transition between the S = 5 2 and S = 1 2 spin states of Fe III near 245 K with a hysteresis loop of ca. 30 K. This transition is characterised by a change of the enthalpy, Δ H HL =7 kJ/mol, entropy, Δ S HL =29 J/Kmol, and the unit cell volume, Δ V HL =15.4 A 3 . Under hydrostatic pressures up to 5.7 kbar the thermal transition shifts to higher temperatures by ca. 16 K/kbar. Interestingly, at a low applied pressure …

Evaluation of the electrochemical anion recognition ofNO3−-imprinted poly(Azure A) inNO3−/Cl−mixed solutions by ac-electrogravimetry

2016

Abstract During the reversible electrochemical reactions of the intrinsically conducting polymer (ICP) films, ions are inserted in them to balance the inner charge site of the polymer. For this reason, doped ICP films with anions or cations can be good candidates for the electrochemical removal of contaminant ions from wastewater. In this work, a polymer of a phenothiazine derivative (poly(Azure A or PAA)) was electrosynthesized by cyclic voltammetry in aqueous solutions using nitrate ions as a structural template. After that, PAA film was repeatedly cycled in identical conditions in a monomer-free solution. The electrochemical anion recognition of the nitrate-imprinted poly(Azure A) ( N O …