Computational modelling of intrinsic defects in the orthosilicates YSiO and LuSiO.

Atomistic computer modelling techniques were applied to study the intrinsic defects in the YSiO (YSO) and LuSiO (LSO) structures at 0 and 300 K temperatures. The approach used is based on the interatomic potentials model and lattice energy minimization. A set of potential parameters were obtained by empirical adjustment and reproduced the lattice parameters with values better than 0.

Skin permeation, biocompatibility and antitumor effect of chloroaluminum phthalocyanine associated to oleic acid in lipid nanoparticles.

The objective of this study was to develop and characterize lipid nanoparticles (LNs) containing chloroaluminum phthalocyanine (ClAlPc) to reduce the aggregation of the drug and improve its skin penetration and its antitumor effect. LNs were prepared and characterized by using stearic acid (SA) as solid lipid and oleic acid (OA) as liquid lipid in different proportions. in vitro and in vivo skin penetration was evaluated using modified Franz diffusion cells and fluorescence microscopy, respectively.

Mechanism of X-ray excited optical luminescence (XEOL) in europium doped BaAl2O4 phosphor.

This paper reports a luminescence mechanism in Eu-doped BaAl2O4 excited with monochromatic X-rays (also known as X-ray excited optical luminescence - XEOL) from synchrotron radiation. The material was prepared via a proteic sol-gel methodology. The X-ray absorption near edge structures (XANES) at the Ba LIII- and Eu LIII-edges exhibit typical absorption spectra.

Influence of co-dopant in the europium reduction in SrAl2O4 host.

Xerogels of strontium chlorate and aluminium chlorate doped with europium (un-co-doped) and co-doped with rare earth ions (Ln = Gd, Dy, Er and Y) were prepared using the proteic sol-gel route. Synchrotron radiation was used to investigate the effect of different co-dopants on the Eu(3+) → Eu(2+) reduction process during the synthesis of the samples. Samples were excited at the Eu LIII-edge and the XANES regions were analyzed.

Computer modelling of thorium doping in LiCaAlF(6) and LiSrAlF(6): application to the development of solid state optical frequency devices.

This paper describes computer modelling of thorium doping in crystalline LiCaAlF(6) and LiSrAlF(6). The study has been motivated by the interest in using these materials as hosts for (229)Th nuclei, which are being investigated for use as frequency standards. The dopant sites and form of charge compensation are obtained; this information is essential for the further development and optimization of these devices.

Thermally stimulated luminescence and EPR studies on topaz.

In the present work, electron paramagnetic resonance (EPR) spectra and thermoluminescence (TL) emission of colourless natural topaz from Santo Antônio do Jacinto, Brazil, was studied as a function of thermal treatment and gamma irradiation dose, focussing on the use of this material as a radiation dosimeter. EPR measurements on "as-received" samples at room temperature provided signals in the region of about 500 at 5,000 G. The signal located around g approximately equal to 2, frequently attributed to (AlO(4))(0), increased with additional gamma dose and disappeared after thermal treatment at 500 degrees C for 1h.

Computer modelling of mixed metal fluorides for optical applications.

This paper describes a new computational method for predicting the optical behaviour of doped inorganic materials. There is considerable interest in using inorganic materials in photonic devices, and in many cases, the optical properties of these materials depend on doping by ions such as those from the rare earth series. Among the inorganic materials of interest are the mixed metal fluorides (e.

Evaluation of doses in radiotherapy using solid-state composites based on natural colourless topaz.

The thermoluminescent properties of composites containing powdered topaz embedded in Teflon or glass were studied and compared with the corresponding properties of the well known TLD-100 commercial dosimeters. Relative sensitivity, TL fading, reproducibility of the sample preparation process, and possibility of re-utilisation of the dosimeters were investigated. Measurements of absorbed doses in simulated radiotherapy treatments were also taken.