Search results for "Fermi level"
showing 10 items of 113 documents
Unveiling the Occurrence of Co(III) in NiCo Layered Electroactive Hydroxides: The Role of Distorted Environments
2020
Co- and Ni-based layered hydroxides constitute a unique class of two-dimensional inorganic materials with exceptional chemical diversity, physicochemical properties and outstanding performance as supercapacitors and overall water splitting catalysts. Recently, the occurrence of Co(III) in these phases has been proposed as a key factor that enhance their electrochemical performance. However, the origin of this centers and control over its contents remains as an open question. We employed the Epoxide Route to synthesize a whole set of α-NiCo layered hydroxides. The PXRD and XAS characterization alert about the occurrence of Co(III) as a consequence of the increment in the Ni content. DFT+U si…
Effect of Metal Complexation on the Conductance of Single-Molecular Wires Measured at Room Temperature
2014
The present work aims to give insight into the effect that metal coordination has on the room-temperature conductance of molecular wires. For that purpose, we have designed a family of rigid, highly conductive ligands functionalized with different terminations (acetylthiols, pyridines, and ethynyl groups), in which the conformational changes induced by metal coordination are negligible. The single-molecule conductance features of this series of molecular wires and their corresponding Cu(I) complexes have been measured in break-junction setups at room temperature. Experimental and theoretical data show that no matter the anchoring group, in all cases metal coordination leads to a shift towar…
Phase stability and electronic structure of iridium metal at the megabar range
2019
[EN] The 5d transition metals have attracted specific interest for high-pressure studies due to their extraordinary stability and intriguing electronic properties. In particular, iridium metal has been proposed to exhibit a recently discovered pressure-induced electronic transition, the so-called core-level crossing transition at the lowest pressure among all the 5d transition metals. Here, we report an experimental structural characterization of iridium by x-ray probes sensitive to both long- and short-range order in matter. Synchrotron-based powder x-ray diffraction results highlight a large stability range (up to 1.4 Mbar) of the low-pressure phase. The compressibility behaviour was char…
Hard x-ray photoelectron spectroscopy of buried Heusler compounds
2009
This work reports on high energy photoelectron spectroscopy from the valence band of buried Heusler thin films (Co2MnSi and Co2FeAl0.5Si0.5) excited by photons of about 6?keV energy. The measurements were performed on thin films covered by MgO and SiOx with different thicknesses from 1 to 20?nm of the insulating layer and additional AlOx or Ru protective layers. It is shown that the insulating layer does not affect the high energy spectra of the Heusler compound close to the Fermi energy. The high resolution measurements of the valence band close to the Fermi energy indicate a very large electron mean free path of the electrons through the insulating layer. The spectra of the buried thin fi…
Effects of post-growth annealing on structural and compositional properties of the Co2Cr0.6Fe0.4Al surface and its relevance for the surface electron…
2009
In this study we investigate the influence of post-growth annealing on different Co2Cr0.6Fe0.4Al samples. We find strong changes in the geometric surface structure as well as in the element specific concentrations during the annealing process. These irreversible changes go in hand with characteristic changes in the electron spin polarization (ESP) at the surface: as observed in Cinchetti et al (2007 J. Phys. D: Appl. Phys. 40 1544), the iron buffered sample shows the largest spin polarization at the Fermi level. The latter remains positive as a consequence of the reduced density of states for the minority carriers due to the predicted minority gap, which can be clearly seen for all samples …
Cu–Cu interactions in the transparent p-type conductors: CuAlO2 and SrCu2O2
2003
Abstract Electronic structures of the p-type Transparent Conducting Oxides (TCO): CuAlO2 and SrCu2O2 are calculated using the Tight Binding Linearized Muffin Tin Orbital within the Atomic Sphere Approximation method (TB-LMTO-ASA). The band structures indicate two gaps for CuAlO2 (an indirect one with ΔE≈0.45 eV and a direct one with ΔE≈1.25 eV) and one direct gap for SrCu2O2 (with ΔE≈2 eV). In both oxides the Cu states are dominant at the top of the valence band, close to the Fermi level and the existence of weak Cu–Cu bonding interactions is revealed through the Integrated Crystal Orbital Hamiltonian Population (ICOHP). The presence of such interactions suggests that for the hole doped oxi…
Comparative analysis of the electronic structures of mono- and bi-atomic chains of IV, III–V and II–VI group elements calculated using the DFT LCAO a…
2015
Using the first principle non-relativistic linear combination of atomic orbitals (LCAO) and relativistic linearized augmented cylindrical wave (LACW) methods, the band structure of the covalent and partially ionic ANB8−N single atom width chain is calculated. Both the LCAO and LACW methods show that the chains of C, Si, Ge, Sn, and Pb are metallic. However, there is a great difference between the relativistic and non-relativistic band structures. The π bands crossing the Fermi level are orbitally doubly degenerate in the non-relativistic model. The relativistic LACW calculations demonstrate that the spin and orbital motion of electrons are coupled, thereby splitting the π bands. The spin–or…
A first-principles DFT study of UN bulk and (001) surface: comparative LCAO and PW calculations.
2008
LCAO and PW DFT calculations of the lattice constant, bulk modulus, cohesive energy, charge distribu- tion, band structure, and DOS for UN single crystal are analyzed. It is demonstrated that a choice of the uranium atom relativistic effective core potentials considerably affects the band structure and magnetic structure at low tem- peratures. All calculations indicate mixed metallic-covalent chemical bonding in UN crystal with U5f states near the Fermi level. On the basis of the experience accumulated in UN bulk simulations, we compare the atomic and elec- tronic structure as well as the formation energy for UN(001) surface calculated on slabs of different thickness using both DFT approach…
Electronic Structure and Bonding of Icosahedral Core–Shell Gold–Silver Nanoalloy Clusters Au144–xAgx(SR)60
2011
Atomically precise thiolate-stabilized gold nanoclusters are currently of interest for many cross-disciplinary applications in chemistry, physics and molecular biology. Very recently, synthesis and electronic properties of "nanoalloy" clusters Au_(144-x)Ag_x(SR)_60 were reported. Here, density functional theory is used for electronic structure and bonding in Au_(144-x)Ag_x(SR)_60 based on a structural model of the icosahedral Au_144(SR)_60 that features a 114-atom metal core with 60 symmetry-equivalent surface sites, and a protecting layer of 30 RSAuSR units. In the optimal configuration the 60 surface sites of the core are occupied by silver in Au_84Ag_60(SR)_60. Silver enhances the electr…
Contact Potentials, Fermi Level Equilibration, and Surface Charging.
2016
This article focuses on contact electrification from thermodynamic equilibration of the electrochemical potential of the electrons of two conductors upon contact. The contact potential difference generated in bimetallic macro- and nanosystems, the Fermi level after the contact, and the amount and location of the charge transferred from one metal to the other are discussed. The three geometries considered are spheres in contact, Janus particles, and core-shell particles. In addition, the force between the two spheres in contact with each other is calculated and is found to be attractive. A simple electrostatic model for calculating charge distribution and potential profiles in both vacuum an…