Surface collective oscillations of metal clusters and spheres: Random-phase-approximation sum-rules approach

Using the once and thrice energy-weighted moments of the random-phase-approximation strength function, we have derived compact expressions for the average energy of surface collective oscillations of clusters and spheres of metal atoms. The L=0 volume mode has also been studied. We have carried out quantal and semiclassical calculations for Na and Ag systems in the spherical-jellium approximation. We present a rather thorough discussion of surface diffuseness and quantal size effects on the resonance energies.

Controlling the spin of metal atoms adsorbed on oxide surfaces: Ni on regular and defective sites of the MgO(001) surface

We have analyzed the relative energy of nonmagnetic and magnetic low-lying electronic states of Ni atoms adsorbed on regular and defective sites of the MgO(001) surface. To this end cluster and periodic surface models are used within density functional theory. For Ni atoms adsorbed on oxygen vacancies at low coverage, the interaction energy between the metal and the support is much larger than on regular sites. Strong bonding results in a diamagnetic adsorbed species and the energy required to reach the high-spin state increases. Moreover, a correlation appears between the low-spin to high-spin energy difference and the interaction energy hypothesizing that it is possible to prepare the surface to tune the high-spin to low-spin energy difference. Magnetic properties of adsorbed thin films obtained upon increasing coverage are more difficult to interpret. This is because the metallic bond is readily formed and dominates over the effect of the atoms directly bound to the vacancy.

Mean intrinsic tensile properties of stone groundwood fibers from softwood

Stone groundwood (SGW) is a fibrous matter commonly prepared in a high yield process, and mainly used for papermaking applications. In this work, the use of SGW fibers is explored as reinforcing element of polypropylene (PP) composites. Due to its chemical and superficial features, the use of coupling agents is needed for a good adhesion and stress transfer across the fiber-matrix interface. The intrinsic strength of the reinforcement is a key parameter to predict the mechanical properties of the composite and to perform an interface analysis. The main objective of the present work was the determination of the intrinsic tensile strength of stone groundwood fibers. Coupled and non-coupled PP composites from stone groundwood fibers were prepared. The influence of the surface morphology and the quality at interface on the final properties of the composite was analyzed and compared to that of fiberglass PP composites. The intrinsic tensile properties of stone groundwood fibers, as well as the fiber orientation factor and the interfacial shear strength of the current composites were determined

Modelització de les propietats òptiques de partícules metàl•liques en matriu dielèctrica

En el marc del projecte "Modelització de les propietats òptiques de partícules metàl•liques en matriu dielèctrica" s'han desenvolupat un conjunt d'eines numèriques que permeten avançar en l'ús de l'espectroscòpia òptica per a l'obtenció d'informació morfològica de materials compostos consistents en partícules metàl•liques en matriu dielèctrica. S'han implementat esquemes numèrics per a calcular les propietats òptiques de materials compostos on les partícules poden presentar una distribució de mides i formes i diferent graus d'ordenament espacial. Les simulacions s'han realitzat a dos nivells: i) amb l’aproximació quasi-estàtica, que permet descriure el comportament d'aquests materials en termes de constants òptiques efectives i ii) amb càlculs electrodinàmics exactes, que han servit per avaluar la validesa de l’aproximació anterior i que han permès d'estudiar la interacció de partícules amb feixos de llum focalitzats o amb polarització no homogènia. A través de l’anàlisi d'aquestes simulacions, s'han desenvolupat models senzills que permeten parametritzar la influència de diferents quantitats físiques en el comportament òptic del material. Aquests models s'han implementat en un programari de càlcul que permeten trobar el valor òptim dels paràmetres físics d'interès mitjançant l'ajust d'espectres òptics. Els models s'han avaluat amb l'anàlisi de dades experimentals subministrades per altres laboratoris.

The effects of electron-hole separation on the photoconductivity of individual metal oxide nanowires

The responses of individual ZnO nanowires to UV light demonstrate that the persistent photoconductivity (PPC) state is directly related to the electron¿hole separation near the surface. Our results demonstrate that the electrical transport in these nanomaterials is influenced by the surface in two different ways. On the one hand, the effective mobility and the density of free carriers are determined by recombination mechanisms assisted by the oxidizing molecules in air. This phenomenon can also be blocked by surface passivation. On the other hand, the surface built-in potential separates the photogenerated electron¿hole pairs and accumulates holes at the surface. After illumination, the charge separation makes the electron¿hole recombination difficult and originates PPC. This effect is quickly reverted after increasing either the probing current (self-heating by Joule dissipation) or the oxygen content in air (favouring the surface recombination mechanisms). The model for PPC in individual nanowires presented here illustrates the intrinsic potential of metal oxide nanowires to develop optoelectronic devices or optochemical sensors with better and new performances.

Static dipole polarizability of alkali-metal clusters: Electronic exchange and correlation effects

Nonlocal approximations for the electronic exchange and correlation effects are used to compute, within density-functional theory, the polarizability and surface-plasma frequencies of small jelliumlike alkali-metal clusters. The results are compared with those obtained using the local-density approximation and with available experimental data, showing the relevance of these effects in obtaining an accurate description of the surface response of metallic clusters.

Comment on the plasmon model for image-potential-induced surface states

Calculations of the binding energy of bound positron states in metal surfaces, with explicit inclusion of plasmon dispersion and single-particle effects, are presented. The binding energy is greatly reduced with respect to the undispersed case.

Semiclassical image potential at a solid surface

A surface dielectric function of a semi-infinite plane-bounded metal is defined in the spirit of the plasmon-pole dielectric function of the bulk. It is modeled in such a way that the surface-plasmon dispersion relation is recovered for small momentum transfer. This function is employed to compute the image potential at all distances outside the surface. Interaction with bulk modes is neglected for simplicity and clarity. The interaction of a massive point charge with a metal surface is also considered in the context of a boson model for surface-plasmon excitation. We present a new definition of the image potential for this case.

Continuum bound states as surface states of a finite periodic system

We discuss the relation between continuum bound states (CBSs) localized on a defect, and surface states of a finite periodic system. We model an experiment of Capasso et al. [F. Capasso, C. Sirtori, J. Faist, D. L. Sivco, S-N. G. Chu, and A. Y. Cho, Nature (London) 358, 565 (1992)] using the transfer-matrix method. We compute the rate for intrasubband transitions from the ground state to the CBS and derive a sum rule. Finally we show how to improve the confinement of a CBS while keeping the energy fixed.

Collective spin excitations of alkali-metal clusters

The response function of alkali-metal clusters, modeled as jellium spheres, to dipole (L=1) and quadrupole (L=2) spin-dependent fields is obtained within the time-dependent local-spin-density approximation of density-functional theory. We predict the existence of low-energy spin modes of surface type, which are identified from the strength function. Their collectivity and evolution with size are discussed.

Tailoring the surface density of silicon nanocrystals embedded in SiOx single layers

In this article, we explore the possibility of modifying the silicon nanocrystal areal density in SiOx single layers, while keeping constant their size. For this purpose, a set of SiOx monolayers with controlled thickness between two thick SiO2 layers has been fabricated, for four different compositions (x=1, 1.25, 1.5, or 1.75). The structural properties of the SiO x single layers have been analyzed by transmission electron microscopy (TEM) in planar view geometry. Energy-filtered TEM images revealed an almost constant Si-cluster size and a slight increase in the cluster areal density as the silicon content increases in the layers, while high resolution TEM images show that the size of the Si crystalline precipitates largely decreases as the SiO x stoichiometry approaches that of SiO2. The crystalline fraction was evaluated by combining the results from both techniques, finding a crystallinity reduction from 75% to 40%, for x = 1 and 1.75, respectively. Complementary photoluminescence measurements corroborate the precipitation of Si-nanocrystals with excellent emission properties for layers with the largest amount of excess silicon. The integrated emission from the nanoaggregates perfectly scales with their crystalline state, with no detectable emission for crystalline fractions below 40%. The combination of the structural and luminescence observations suggests that small Si precipitates are submitted to a higher compressive local stress applied by the SiO2 matrix that could inhibit the phase separation and, in turn, promotes the creation of nonradiative paths.

A Micromechanics-Based Damage Model for [± θ / 90n ]s Composite Laminates

A new damage model based on a micromechanical analysis of cracked [± θ / 90n ]s laminates subjected to multiaxial loads is proposed. The model predicts the onset and accumulation of transverse matrix cracks in uniformly stressed laminates, the effect of matrix cracks on the stiffness of the laminate, as well as the ultimate failure of the laminate. The model also accounts for the effect of the ply thickness on the ply strength. Predictions relating the elastic properties of several laminates and multiaxial loads are presented