Search results for " clusters"
showing 10 items of 1091 documents
Multiwall carbon-nanotube interconnects: radial effects on physical models and resistance calculations for various metal substrates
2010
Based on a model with singular attractive potential of equidistant conductive cylinders, we illustrate an approach to calculate the electron spectrum of metallic multiwall carbon nanotubes (MW CNT) with an arbitrary number of coaxial layers. We compute the number of electrically active channels, N ch , in the ideal case when all MW CNT shells are contacted to the electrodes, starting from the one-electron spectrum. The dependence of N ch on the temperature and on both the innermost and outermost shells radii allows us to discuss the potential performances of MW CNT interconnects, affecting the power dissipation of integrated circuits. Our description improves over the isolated shells model,…
DFT calculations on subnanometric metal catalysts: a short review on new supported materials
2018
Metal clusters have been used in catalysis for a long time, even in industrial production protocols, and a large number of theoretical and experimental studies aimed at characterizing their structure and reactivity, either when supported or not, are already present in the literature. Nevertheless, in the last years the advances made in the control of the synthesis and stabilization of subnanometric clusters promoted a renewed interest in the field. The shape and size of sub-nanometer clusters are crucial in determining their catalytic activity and selectivity. Moreover, if supported, subnanometric clusters could be highly influenced by the interactions with the support that could affect geo…
Heterogeneous photo-assisted catalytic hydration/dehydration reactions based on Keggin and Wells-Dawson type heteropolytungstates
2021
Polyoxometalates (POMs) are a wide class of metal-oxygen clusters that can be applied in acid and oxidation catalysis, medicine, electrochemistry, materials design, or models for self-assembling nanoscale systems as long as green and cheap photocatalysts. Heteropolyacids (HPAs) are a POM subclass extensively used as homogeneous photocatalysts for the oxidation of organic substrates. Dispersing HPAs onto solid supports with a high surface area increases their specific surface area and hence (photo)catalytic activity. This chapter reports the use of selected HPAs, heteropolytungstates, immobilized on different supports as heterogeneous photocatalysts.
Strong chiral dichroism and enantiopurification in above-threshold ionization with locally chiral light
2021
We derive here a highly selective photoelectron-based chirality-sensing technique that utilizes “locally chiral” laser pulses. We show that this approach results in strong chiral discrimination, where the standard forwards/backwards asymmetry of photoelectron circular dichroism (PECD) is lifted. The resulting dichroism is larger and more robust than conventional PECD (especially in the high-energy part of the spectrum), is found in all hemispheres, and is not symmetric or antisymmetric with respect to any symmetry operator. Remarkably, chiral dichroism of up to 10% survives in the angularly integrated above-threshold ionization (ATI) spectra, and chiral dichroism of up to 5% survives in the…
Exact solution of ‘‘hot dimer’’ adsorption in one-dimensional lattices
1993
An analytical solution for the kinetics of the ``hot-dimer'' adsorption in a one-dimensional lattice is reported. Hot dimers are molecules that dissociate after deposition, and each of the remaining monomers fly apart up to a maximum distance R from the original adsorption sites. The kinetics of this process is strongly dependent on the flying distance R. We find a particular behavior of the jamming coverage as a function of R. Monte Carlo simulation results are in agreement with such a calculation.
Nitrogen Gas on Graphene: Pairwise Interaction Potentials
2018
We investigate different types of potential parameters for the graphene-nitrogen interaction. Interaction energies calculated at DFT level are fitted with the semi-emperical Improved Lennard-Jones potential. Both a pseudo-atom potential and a full atomistic potential are considered. Furthermore, we consider the influence of the electrostatic part on the parameters using different charge schemes found in the literature as well as optimizing the charges ourselves. We have obtained parameters for both the nitrogen dimer and the graphene-nitrogen system. For the former, the four-charges Cracknell scheme reproduces with high precision the CCSD(T) interaction energy as well as the experimental di…
Observation of multiply charged silver-cluster anions
2001
Singly charged silver-cluster anions are produced in a laser vaporization source and transferred into a Penning trap. After size selection the clusters are subjected to an electron bath in the trap, which results in the attachment of further electrons. The relative abundance of dianions or trianions as a function of the clusters' size is analyzed by time-of-flight mass spectrometry. Silver-cluster dianions are observed for sizes n≥ 24 and trianions for n > 100. In addition, a detailed study of the cluster sizes 24 ?n? 60 shows a pronounced resistance to electron attachment for singly charged anions Agn- with a closed electronic shell, in particular Ag29-, Ag33-, and Ag39-. Both the threshol…
First-principles calculations of the atomic and electronic structure ofFcenters in the bulk and on the (001) surface ofSrTiO3
2006
The atomic and electronic structure, formation energy, and the energy barriers for migration have been calculated for the neutral O vacancy point defect F center in cubic SrTiO3 employing various implementations of density functional theory DFT. Both bulk and TiO2-terminated 001 surface F centers have been considered. Supercells of different shapes containing up to 320 atoms have been employed. The limit of an isolated single oxygen vacancy in the bulk corresponds to a 270-atom supercell, in contrast to commonly used supercells containing 40– 80 atoms. Calculations carried out with the hybrid B3PW functional show that the F center level approaches the conduction band bottom to within 0.5 eV…
Ab initioand semiempirical calculations ofH−centers in MgO crystals
1999
The atomic and electronic structure of ${\mathrm{H}}^{\ensuremath{-}}$ ions substituting for ${\mathrm{O}}^{2\ensuremath{-}}$ ions in regular sites in MgO crystals are calculated using an ab initio Hartree-Fock (HF) cluster approach and its semiempirical version, intermediate neglect of the differential overlap. The theoretical optical absorption energy is predicted to be 10 eV, which is supported by analysis of experimental data for the ${\mathrm{H}}^{\ensuremath{-}}$ centers in a series of ionic crystals. The HF simulations of ${\mathrm{H}}^{\ensuremath{-}}$ ion diffusion via direct interstitial hops along the [100] axis predict an activation energy of about 3 eV.
Local structure of copper nitride revealed by EXAFS spectroscopy and a reverse Monte Carlo/evolutionary algorithm approach
2016
Physica scripta 91(5), 054003 (2016). doi:10.1088/0031-8949/91/5/054003