Search results for "Charge density"
showing 10 items of 206 documents
Elastic, electronic and optical properties of boron- and nitrogen-doped 4,12,4-graphyne nanosheet
2020
Abstract The effects of boron (B) and nitrogen (N) dopants on 4,12,4-graphyne have been systematically investigated with density functional theory (DFT) calculations. The charge density analysis reveals that the N dopant at the sp-site destroys the acetylenic linkage in 4,12,4-graphyne, but instead tends to form a polar bond. The B- and N-doped 4,12,4-graphyne systems exhibit p- and n- semiconductor characters, respectively. Some obvious spin splitting polarizations can be observed in their band structures and DOS. Moreover, there is a giant difference in effective masses between electrons and electron holes, especially for B-doped 4,12,4-graphyne at C5 site. The directional electron and el…
Laser spectroscopy of cooled zirconium fission fragments
2002
The first on-line laser spectroscopy of cooled fission fragments is reported. The $^{\mathrm{96}\mathrm{--}\mathrm{102}}\mathrm{Z}\mathrm{r}$ ions, produced in uranium fission, were extracted and separated using an ion guide isotope separator. The ions were cooled and bunched for collinear laser spectroscopy by a gas-filled linear Paul trap. New results for nuclear mean-square charge radii, dipole, and quadrupole moments are reported across the $N=60$ shape change. The mean-square charge radii are found to be almost identical to those of the Sr isotones and previously offered modeling of the radial changes is critically reviewed.
Implementation of slow magnetic relaxation in a SIM-MOF through a structural rearrangement
2018
<p>Here we report the structural flexibility of a Dy-based Single-Ion Magnet MOF in which its magnetic properties can be modified through a ligand substitution process involving an increase of the charge density of the coordination environment.</p>
Scanning Probe Microscopy Study of the Metal-Rich Layered Chalcogenides TaM2Te2 (M = Co, Ni)
1998
The compounds TaNi2Te2 and TaCo2Te2 have been examined by scanning tunneling and atomic force microscopy. The title phases crystallize in layered structures with metal slabs sandwiched by tellurium atoms. Scanning probe microscope images of the surfaces of these materials arise from the surface tellurium atoms anddepending on the experimental conditionscan show very different features. The images have been simulated through surface charge densities calculated within the Extended Huckel and LMTO frameworks.
Electrostatic Control over Optically Pumped Hot Electrons in Optical Gap Antennas
2020
International audience; We investigate the influence of a static electric field on the incoherent nonlinear response of an unloaded electrically contacted nanoscale optical gap antenna. Upon excitation by a tightly focused near-infrared femtosecond laser beam, a transient elevated temperature of the electronic distribution results in a broadband emission of nonlinear photoluminescence (N-PL). We demonstrate a modulation of the yield at which driving photons are frequency up-converted by means of an external control of the electronic surface charge density. We show that the electron temperature and consequently the N-PL intensity can be enhanced or reduced depending on the command polarity a…
ReaxFF molecular dynamics simulation study of nanoelectrode lithography oxidation process on silicon (100) surface
2019
Abstract The nanoelectrode lithography has been strengthened in recent years as one of the most promising methods due to its high reproducibility, low cost and ability to manufacture nano-sized structures. In this work, the mechanism and the parametric influence in nanoelectrode lithography have been studied qualitatively in atomic scale using ReaxFF MD simulation. This approach was originally developed by van Duin and co-workers to investigate hydrocarbon chemistry. We have investigated the water adsorption and dissociation processes on Si (100) surface as well as the characteristics (structure, chemical composition, morphology, charge distribution, etc.) of the oxide growth. The simulatio…
Acousto-Plasmonic Hot Spots: Driving Enhanced Raman Scattering in Metallic Nanoparticles
2010
We study theoretically and experimentally the coupling of acoustic vibrations (phonons) and surface plasmons in metallic nano-objects. The modulation of the surface charge density allows for the interpretation of experimental Raman-Brillouin spectra in silver nanorods.
First Principles Modeling of Pd-doped (La,Sr)(Co,Fe)O3Complex Perovskites
2016
(La,Sr)(Co,Fe)O3 (LSCF) perovskites are well known promising materials for cathodes of solid oxide fuel cells. In order to reduce cathode operational temperature, doping on B-sublattice with different metals was suggested. Indeed, as it was shown recently experimentally, doping with low Pd content increases oxygen vacancy concentration which is one of factors controlling oxygen transport in fuel cells. In this Communication, we modeled this material using first principles DFT calculations combined with supercell model. The charge density redistribution, density of states, and local lattice distortion around palladium ions are analyzed and reduction of the vacancy formation energy confirmed.
Off-Resonant Optical Excitation of Gold Nanorods: Nanoscale Imprint of Polarization Surface Charge Distribution
2011
International audience; We report on the nanoscale optical characterization of gold nanorods irradiated out of their plasmonic resonance. Our approach is based on the reticulation of a photopolymerizable formulation locally triggered by enhanced electromagnetic fields. The tiny local field enhancement stems from the surface polarization charges associated with the electric field discontinuity at the metal/dielectric interface. This allows us to get a nanoscale signature of the spatial distribution of the surface charge density in metallic nanoparticles irradiated off-resonance.
X-Ray Crystallographic Analysis of the Charge-Density Wave Modulated Phases in the NbTe4-TaTe4 System
1999
NbTe4 and TaTe4 belong to the important structural family CuAl2 (tl20) characterized by a tetragonal antiprismatic coordination of the minority component. The basic structures were first described by Selte and Kjekshus [1] and Selte and Bjerkelund [2]. In these structures the Te atoms form 1-D infinite columns of stacked tetragonal antiprisms along [001] which are centered by the metal atoms (Figure 1). The arrangement of the antiprismatic columns in the tetragonal a 1 a 2-plane yields short Te-Te contacts, forming Te2 pairs with covalent bonds of about 2.92 A. Thus, following the usual chemical arguments MTe4 (M=Nb,Ta) is a ditelluride of M(IV), i.e. M4+(Te 2 2- )2. The structure is strong…