Search results for "Clusters"
showing 10 items of 1274 documents
Jahn-Teller deformations of jellium slices
1997
Equilibrium geometries of quasi two-dimensional jellium systems are calculated in the local density approximation, closely following the “Ultimate Jellium Model” of [1]. The background charge is assumed to be fully deformable in a layer between two parallel planes, whereas the wave functions in the direction perpendicular to such a “jellium slice” are confined to their ground state. Like for jellium clusters in three dimensions [1], we find that for various system sizes, a trend towards a breaking of axial and inversion symmetries is observable.
Close packing of clusters: Application toAl100
2003
The lowest energy configurations of close-packed clusters up to N=110 atoms with stacking faults are studied using the Monte Carlo method with Metropolis algorithm. Two types of contact interactions, a pair-potential and a many-atom interaction, are used. Enhanced stability is shown for N=12, 26, 38, 50, 59, 61, 68, 75, 79, 86, 100 and 102, of which only the sizes 38, 75, 79, 86, and 102 are pure FCC clusters, the others having stacking faults. A connection between the model potential and density functional calculations is studied in the case of Al_100. The density functional calculations are consistent with the experimental fact that there exist epitaxially grown FCC clusters starting from…
Metal Clusters, Quantum Dots, and Trapped Atoms
2010
In this chapter, we discuss the electronic structure of finite quantal systems on the nanoscale. After a few general remarks on the many-particle physics of the harmonic oscillator, likely being the most studied example for the many-body systems of finite quantal systems, we turn to the electronic structure of metal clusters. We discuss Jahn–Teller deformations for the so-called “ultimate” jellium model which assumes a complete cancelation of the electronic charge with the ionic background. Within this model, we are also able to understand the stable electronic shell structure of tetrahedral (three-dimensional) or triangular (two-dimensional [2D]) cluster geometries, resembling closed shell…
Quantum chemical modelling of "green" luminescence in ABO $ \mathsf {_3}$ perovskites
2002
The origin of the intrinsic excitonic (“green”) luminescence in ABO3 perovskites remains a hot topic over the last quarter of a century. We suggest as a theoretical interpretation for the “green” luminescence in these crystals, the recombination of electron and hole polarons forming a charge transfer vibronic exciton. In order to check quantitatively the proposed model, we performed quantum chemical calculations using the Intermediate Neglect of Differential Overlap (INDO) method combined with the periodic defect model. The luminescence energies calculated for four perovskite crystals are found to be in good agreement with experimental data.
Can the Double Exchange Cause Antiferromagnetic Spin Alignment?
2020
The effect of the double exchange in a square-planar mixed-valence dn+1&minus
A Tensorial Formalism Adapted to the Rovibronic Couplings in the Colored Hexafluorides: Application to the nu(5)(F(2g)) and nu(3)(F(1u)) Modes.
2000
A tensorial formalism adapted to the case of transition-metal hexafluorides in a degenerate electronic state has been developed on the basis of preceding works about spherical-top molecules in a nondegenerate electronic state. We have introduced electronic operators constructed using group theory features and some physical considerations. Vibronic couplings (Jahn-Teller effect, etc.) have been reviewed for the triply degenerate vibrational modes nu(5)(F(2g)) and nu(3)(F(1u)) leading to the identification of the main vibronic parameters. For the first time, an effective rovibronic Hamiltonian as well as the effective transition moment operators (dipole moment and polarizability) for rovibron…
Calculations of the ground and excited states ofF-type centers in corundum crystals
1994
The semiempirical intermediate neglect of differential overlap method was used for calculating optical properties of ${\mathit{F}}^{+}$ and F centers (oxygen vacancy trapped one and two electrons, respectively) embedded into large quantum clusters, ${\mathrm{Al}}_{26}$${\mathrm{O}}_{39}$. The geometry was optimized for both the ground and excited states of defects. Calculated absorption and luminescence energies obtained for ${\mathit{F}}^{+}$ and F centers are in good agreement with experimental data. Their energy levels lie in the gap between the upper valence band and conduction band, like for similar centers in MgO and alkali halides. It is shown that the oxygen vacancy in corundum crys…
ESTREMO/WFXRT: Extreme phySics in the TRansient and Evolving COsmos
2006
We present a mission designed to address two main themes of the ESA Cosmic Vision Programme: the Evolution of the Universe and its Violent phenomena. ESTREMO/WFXRT is based on innovative instrumental and observational approaches, out of the mainstream of observatories of progressively increasing area, i.e.: Observing with fast reaction transient sources, like GRB, at their brightest levels, thus allowing high resolution spectroscopy. Observing and surveying through a X-ray telescope with a wide field of view and with high sensitivity extended sources, like cluster and Warm Hot Intragalactic Medium (WHIM). ESTREMO/WFXRT will rely on two cosmological probes: GRB and large scale X-ray structur…
Theory of bound polarons in oxide compounds
2001
We present a multilateral theoretical study of bound polarons in oxide compounds MgO and \alpha-Al_2O_3 (corundum). A continuum theory at arbitrary electron-phonon coupling is used for calculation of the energies of thermal dissociation, photoionization (optically induced release of an electron (hole) from the ground self-consistent state), as well as optical absorption to the non-relaxed excited states. Unlike the case of free strong-coupling polarons, where the ratio \kappa of the photoionization energy to the thermal dissociation energy was shown to be always equal to 3, here this ratio depends on the Froehlich coupling constant \alpha and the screened Coulomb interaction strength \beta.…
Modification of the Bloch law in ferromagnetic nanostructures
2014
The temperature dependence of magnetization in ferromagnetic nanostructures (e.g., nanoparticles or nanoclusters) is usually analyzed by means of an empirical extension of the Bloch law sufficiently flexible for a good fitting to the observed data and indicates a strong softening of magnetic coupling compared to the bulk material. We analytically derive a microscopic generalization of the Bloch law for the Heisenberg spin model which takes into account the effects of size, shape and various surface boundary conditions. The result establishes explicit connection to the microscopic parameters and differs significantly from the existing description. In particular, we show with a specific examp…