Search results for "Clusters"
showing 10 items of 1274 documents
Combined small-angle x-ray scattering/extended x-ray absorption fine structure study of coated Co nanoclusters in bis(2-ethylhexyl)sulfosuccinate
2009
Chemically stable cobalt nanostructures have been prepared with Co(II) reduction in the confined space of cobalt bis(2-ethylhexyl)sulfosuccinate, Co(AOT)2, reverse micelles dispersed in n-heptane. The reaction was carried out by adding a solution of sodium borohydride in ethanol (1% weight) to a 0.2M micellar solution of Co(AOT)2 in n-heptane at a reductant to Co(II) molar ratio of 4. This procedure involves the rapid formation of surfactant-coated Co nanoparticles followed by their slow separation as nanostructures embedded in a sodium bis(2-ethylhexyl)sulfosuccinate matrix. The resulting composites, characterized by extended x-ray absorption fine structure and small-angle x-ray scattering…
Cross-stream migration of a Brownian droplet in a polymer solution under Poiseuille flow
2018
The migration of a Brownian fluid droplet in a parallel-plate microchannel was investigated using dissipative particle dynamics computer simulations. In a Newtonian solvent, the droplet migrated toward the channel walls due to inertial effects at the studied flow conditions, in agreement with theoretical predictions and recent simulations. However, the droplet focused onto the channel centerline when polymer chains were added to the solvent. Focusing was typically enhanced for longer polymers and higher polymer concentrations with a nontrivial flow-rate dependence due to droplet and polymer deformability. Brownian motion caused the droplet position to fluctuate with a distribution that prim…
Femtosecond laser pulse shaping for enhanced ionization
2009
El pdf del artículo es la versión post-print: arXiv:0906.1938v1
Gas sensing properties of multiwall carbon nanotubes decorated with rhodium nanoparticles
2011
International audience; In the present work, multiwalled carbon nanotubes were decorated with rhodium nanoparticles using a colloidal solution in the post-discharge of an RF atmospheric plasma of argon (Ar) or argon/oxygen (Ar:O 2). The properties of these hybrid materials towards the room temperature detection of NO 2 , C 2 H 4 , CO, C 6 H 6 and moisture were investigated and discussed in view of compositional and morphological studies. It was found that the presence of oxygen in the plasma treatment is essential to significantly enhance the gas response of Rh-decorated multiwalled carbon nanotubes and to avoid response saturation even at low gas/vapor concentrations. These desirable effec…
Characterizing low-coordinated atoms at the periphery of MgO-supported Au islands using scanning tunneling microscopy and electronic structure calcul…
2010
The perimeter of oxide-supported metal particles is suggested to be of pivotal importance for various catalytic processes. To elucidate the underlying effects, the electronic properties of edge and corner atoms of planar Au clusters on MgO/Ag(001) thin films have been analyzed with scanning tunneling microscopy and electronic structure calculations. The low-coordinated perimeter atoms are characterized by a high density of $s$-derived states at the Fermi level. Those states accommodate transfer electrons from the MgO/Ag substrate, which render the perimeter atoms negatively charged. In contrast, the inner atoms of the island are not affected by the charge transfer and remain neutral. This c…
Stability of C60 and N@C60 under thermal and optical exposure
2015
N@C60, a nitrogen atom encapsulated in a fullerene shell, has an electron-nuclear spin system with outstanding coherence properties attractive for quantum computation. The stability of this molecule is known to be limited due to thermal escape of the nitrogen atom from the C60 cage but little is known about the stability towards optical excitation, which is one possible tool for an indirect scheme to manipulate and read out quantum information. Here, we report the results of a systematic study regarding thermal and optical effects on the stability of N@C60. The central result is that stability under intense laser irradiation can be obtained when the sample remains cooled below a certain tem…
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.
Structure and dynamics of B2O3 melts and glasses: From ab initio to classical molecular dynamics simulations
2019
Abstract Boron oxide (B2O3) is investigated by a combination of ab initio (DFT-based) molecular dynamics (MD) simulations and classical MD simulations. From the trajectories of the ab initio MD simulation, we derive a three-body interaction potential which is used in classical MD simulations to study various structural and dynamic properties on larger time and length scales than possible in the ab initio simulations. Differences and similarities to the structure and dynamics of other network glass formers such as SiO2 and GeO2 are discussed. Moreover, various properties as obtained from the simulations are compared to those from experiments of B2O3.
Plasmon Excitations in Mixed Metallic Nanoarrays
2019
Features of the surface plasmon from macroscopic materials emerge in molecular systems, but differentiating collective excitations from single-particle excitations in molecular systems remains elusive. The rich interactions between single-particle electron-hole and collective electron excitations produce phenomena related to the chemical physics aspects within the atomic array. We study the plasmonic properties of atomic arrays of noble (Au, Ag, and Cu) and transition-metal (Pd, Pt) homonuclear chains using time-dependent density functional theory and their Kohn-Sham transition contributions. The response to the electromagnetic radiation is related to both the geometry-dependent confinement…
Metallization of the Na 14 Cl 13 Cluster
1994
The structure and energetics of multiple-excess-electron alkali halide clusters Na14Cl14-n, (1 ≤ n ≤ 6) is studied by ab initio calculations using norm-conserving pseudopotentials and local-spin-density-functional theory. Analysis of various electronic properties (Kohn-Sham one-electron eigenvalue spectra, ionization potentials, participation ratios of Kohn-Sham orbitals), as well as multiple F-center formation energies, suggests that these clusters can be characterized as Nan(NaCl)14-n having a "phase-separated" metallic part NaI. The Na14Cl9 (or Na14Cl9+) cluster exhibits a face (surface) segregated metallic Na5 (Na5+) overlayer, the stability of which is demonstrated by a molecular-dynam…