Calculation of the optical response of C60 and Na8 using time-dependent density functional theory and local orbitals

We report on a general method for the calculation of the frequency-dependent optical response of clusters based upon time-dependent density functional theory (TDDFT). The implementation is done using explicit propagation in the time domain and a self-consistent program that uses a linear combination of atomic orbitals (LCAO). Our actual calculations employ the SIESTA program, which is designed to be fast and accurate for large clusters. We use the adiabatic local density approximation to account for exchange and correlation effects. Results are presented for the imaginary part of the linear polarizability, Im [\alpha(w)], and the dipole strength function, S(w), of C60 and Na8, compared to previous calculations and to experiment. We also show how to calculate the integrated frequency-dependent second order non-linear polarizability for the case of a step function electric field, \gamma_{step}(w), and present results for C60.Comment: 11 pages with 6 postscript figures. Submitted for publicatio

Nanowires: A route to efficient thermoelectric devices

Miniaturization of electronic devices aims at manufacturing ever smaller products, from mesoscopic to nanoscopic sizes. This trend is challenging because the increased levels of dissipated power demands a better understanding of heat transport in small volumes. A significant amount of the consumed energy is transformed into heat and dissipated to the environment. Thermoelectric materials offer the possibility to harness dissipated energy and make devices less energy-demanding. Heat-to-electricity conversion requires materials with a strongly suppressed thermal conductivity but still high electronic conduction. Nanowires can meet nicely these two requirements because enhanced phonon scattering at the surface and defects reduces the lattice thermal conductivity while electric conductivity is not deteriorated, leading to an overall remarkable thermoelectric efficiency. Therefore, nanowires are regarded as a promising route to achieving valuable thermoelectric materials at the nanoscale. In this paper, we present an overview of key experimental and theoretical results concerning the thermoelectric properties of nanowires. The focus of this review is put on the physical mechanisms by which the efficiency of nanowires can be improved. Phonon scattering at surfaces and interfaces, enhancement of the power factor by quantum effects and topological protection of electron states to prevent the degradation of electrical conductivity in nanowires are thoroughly discussed

Reversible enhancement of the magnetism of ultrathin Co films by H adsorption

By means of ab initio calculations, we have investigated the effect of H adsorption in the structural, electronic and magnetic properties of ultrathin Co films on Ru(0001). Our calculations predict that H occupies hollow sites preserving the two-dimensional 3-fold symmetry. The formation of a complete H overlayer leads to a very stable surface with strong H-Co bonds. H tends to suppress surface features, in particular, the enhancement of the magnetic moments of the bare film. The H-induced effects are mostly confined to the Co atoms bonded to H, independent of the H coverage or of the thickness and the structure of the Co film. However, for partial H coverages a significant increase occurs in the magnetic moment for the surface Co atoms not bonded to H, leading to a net enhancement of surface magnetism.Comment: 6 pages, 4 figures, 3 table

Interplay between the magnetic anisotropy contributions of Cobalt nanowires

We report on the magnetic properties and the crystallographic structure of the cobalt nanowire arrays as a function of their nanoscale dimensions. X-ray diffraction measurements show the appearance of an in-plane HCP-Co phase for nanowires with 50 nm diameter, suggesting a partial reorientation of the magnetocrystalline anisotropy axis along the membrane plane with increasing pore diameter. No significant changes in the magnetic behavior of the nanowire system are observed with decreasing temperature, indicating that the effective magnetoelastic anisotropy does not play a dominant role in the remagnetization processes of individual nanowires. An enhancement of the total magnetic anisotropy is found at room temperature with a decreasing nanowire diameter-to-length ratio (d/L), a result that is quantitatively analyzed on the basis of a simplified shape anisotropy model.Comment: 8 pages, 4 figure

VIMOS-VLT spectroscopy of the giant Ly-alpha nebulae associated with three z~2.5 radio galaxies

The morphological and spectroscopic properties of the giant (>60 kpc) Ly-alpha nebulae associated with three radio galaxies at z~2.5 (MRC 1558-003, MRC 2025-218 and MRC 0140-257) have been investigated using integral field spectroscopic data obtained with VIMOS on VLT. The morphologies are varied. The nebula of one source has a centrally peaked, rounded appearance. In the other two objects, it consists of two spatial components. The three nebulae are aligned with the radio axis within <30 deg. The total Ly-alpha luminosities are in the range (0.3-3.4) x 1e44 erg s-1. The Ly-alpha spectral profile shows strong variation through the nebulae, with FWHM values in the range ~400-1500 km s-1 and velocity shifts V~120-600 km s-1. We present an infall model which can explain successfully most Ly-alpha morphological and spectroscopic properties of the nebula associated with MRC 1558-003. This adds further support to our previous conclusion that the _quiescent_ giant nebulae associated with this and other high redshift powerful radio galaxies are in infall. A problem for this model is the difficulty to reproduce the large Ly-alpha FWHM values. We have discovered a giant (~85 kpc) Ly-alpha nebula associated with the radio galaxy MRC 0140-257 at z=2.64. It shows strikingly relaxed kinematics (FWHM2) radio galaxies.Comment: 14 pages, 13 figures. Accepted for publication in MNRA

In situ energy dispersive X-ray fluorescence

Neste artigo apresentam-se os resultados das análises dos pigmentos da arte rupestre esquemática da freguesia da Esperança -Arronche