Cation mono- and co-doped anatase TiO2_2 nanotubes: An {\em ab initio} investigation of electronic and optical properties

The structural, electronic, and optical properties of metal (Si, Ge, Sn, and Pb) mono- and co-doped anatase TiO$_{2}$ nanotubes are investigated, in order to elucidate their potential for photocatalytic applications. It is found that Si doped TiO$_{2}$ nanotubes are more stable than those doped with Ge, Sn, or Pb. All dopants lower the band gap, except the (Ge, Sn) co-doped structure, the decrease depending on the concentration and the type of dopant. Correspondingly, a redshift in the optical properties for all kinds of dopings is obtained. Even though a Pb mono- and co-doped TiO$_{2}$ nanotube has the lowest band gap, these systems are not suitable for water splitting, due to the location of the conduction band edges, in contrast to Si, Ge, and Sn mono-doped TiO$_{2}$ nanotubes. On the other hand, co-doping of TiO$_{2}$ does not improve its photocatalytic properties. Our findings are consistent with recent experiments which show an enhancement of light absorption for Si and Sn doped TiO$_{2}$ nanotubes.Comment: revised and updated, 23 pages (preprint style), 7 figures, 5 table

Lifetime and polarization of the radiative decay of excitons, biexcitons and trions in CdSe nanocrystal quantum dots

Using the pseudopotential configuration-interaction method, we calculate the intrinsic lifetime and polarization of the radiative decay of single excitons (X), positive and negative trions (X+ and X−), and biexcitons (XX) in CdSe nanocrystal quantum dots. We investigate the effects of the inclusion of increasingly more complex many-body treatments, starting from the single-particle approach and culminating with the configuration-interaction scheme. Our configuration-interaction results for the size dependence of the single-exciton radiative lifetime at room temperature are in excellent agreement with recent experimental data. We also find the following. (i) Whereas the polarization of the bright exciton emission is always perpendicular to the hexagonal c axis, the polarization of the dark exciton switches from perpendicular to parallel to the hexagonal c axis in large dots, in agreement with experiment. (ii) The ratio of the radiative lifetimes of mono- and biexcitons (X):(XX) is ~1:1 in large dots (R=19.2 Å). This ratio increases with decreasing nanocrystal size, approaching 2 in small dots (R=10.3 Å). (iii) The calculated ratio (X+):(X−) between positive and negative trion lifetimes is close to 2 for all dot sizes considered

Versatile Cold Atom Source for Multi-Species Experiments

We present a dual-species oven and Zeeman slower setup capable of producing slow, high-flux atomic beams for loading magneto-optical traps. Our compact and versatile system is based on electronic switching between different magnetic field profiles and is applicable to a wide range of multi-species experiments. We give details of the vacuum setup, coils and simple electronic circuitry. In addition, we demonstrate the performance of our system by optimized, sequential loading of magneto-optical traps of lithium-6 and cesium-133.Comment: 7 pages, 10 figure

Sensitivity analysis of permeability parameters of bovine nucleus pulposus obtained through inverse fitting of the nonlinear biphasic equation : effect of sampling strategy

Permeability controls the fluid flow into and out of soft tissue, and plays an important role in maintaining the health status of such tissue. Accurate determination of the parameters that define permeability is important for the interpretation of models that incorporate such processes. This paper describes the determination of strain-dependent permeability parameters from the nonlinear biphasic equation from experimental data of different sampling frequencies using the Nelder–Mead simplex method. The ability of this method to determine the global optimum was assessed by constructing the whole manifold arising from possible parameter combinations. Many parameter combinations yielded similar fits with the Nelder–Mead algorithm able to identify the global maximum within the resolution of the manifold. Furthermore, the sampling strategy affected the optimum values of the permeability parameters. Therefore, permeability parameter estimations arising from inverse methods should be utilised with the knowledge that they come with large confidence intervals

Formation of Nanopillar Arrays in Ultrathin Viscous Films: The Critical Role of Thermocapillary Stresses

Experiments by several groups during the past decade have shown that a molten polymer nanofilm subject to a large transverse thermal gradient undergoes spontaneous formation of periodic nanopillar arrays. The prevailing explanation is that coherent reflections of acoustic phonons within the film cause a periodic modulation of the radiation pressure which enhances pillar growth. By exploring a deformational instability of particular relevance to nanofilms, we demonstrate that thermocapillary forces play a crucial role in the formation process. Analytic and numerical predictions show good agreement with the pillar spacings obtained in experiment. Simulations of the interface equation further determine the rate of pillar growth of importance to technological applications.Comment: 5 pages, 4 figure

On the bound state of the antiproton-deuterium-tritium ion

The properties of the weakly-bound $S(L = 0)-$state in the $\bar{p}dt$ ion are investigated with the use of the results of highly accurate computations. The hyperfine structure splitting of this ion is investigated. We also evaluate the life-time of the $\bar{p}dt$ ion against the nuclear $(d,t)-$fusion and discuss a possibility to evaluate the corresponding annihilation rate(s)

Quantitative analysis of the dripping and jetting regimes in co-flowing capillary jets

We study a liquid jet that breaks up into drops in an external co-flowing liquid inside a confining microfluidic geometry. The jet breakup can occur right after the nozzle in a phenomenon named dripping or through the generation of a liquid jet that breaks up a long distance from the nozzle, which is called jetting. Traditionally, these two regimes have been considered to reflect the existence of two kinds of spatiotemporal instabilities of a fluid jet, the dripping regime corresponding to an absolutely unstable jet and the jetting regime to a convectively unstable jet. Here, we present quantitative measurements of the dripping and jetting regimes, both in an unforced and a forced state, and compare these measurements with recent theoretical studies of spatiotemporal instability of a confined liquid jet in a co-flowing liquid. In the unforced state, the frequency of oscillation and breakup of the liquid jet is measured and compared to the theoretical predictions. The dominant frequency of the jet oscillations as a function of the inner flow rate agrees qualitatively with the theoretical predictions in the jetting regime but not in the dripping regime. In the forced state, achieved with periodic laser heating, the dripping regime is found to be insensitive to the perturbation and the frequency of drop formation remains unaltered. The jetting regime, on the contrary, amplifies the externally imposed frequency, which translates in the formation of drops at the frequency imposed by the external forcing. In conclusion, the dripping and jetting regimes are found to exhibit the main features of absolutely and convectively unstable flows respectively, but the frequency selection in the dripping regime is not ruled by the absolute frequency predicted by the stability analysis.Comment: 10 pages, 12 figures, to appear in Physics of Fluid

Electron and Phonon Confinement and New Surface Phonon Modes in CdSe-CdS Core-Shell Nanocrystals

Optical and vibrational properties of bare and CdS shelled CdSe nanocrystalline particles are investigated. To confirm the formation of such nanocrystals in our samples we estimate their average particle sizes and size distributions using TEM measurements. From the line profile analysis of the images the core-shell structure in the particles has been confirmed. The blue shift in optical absorption spectra, analyzed using theoretical estimates based on the effective bond order model, establishes the electron confinement in the nanoparticles. Unique characteristics of the nanocrystals (which are absent in the corresponding bulk material), such as confinement of optical phonons and the appearance of surface phonons, are then discussed. Making use of the dielectric response function model we are able to match the experimental and theoretical values of the frequencies of the surface phonons. We believe that our studies using optical probes provide further evidence on the existence of core-shell structures in CdSe-CdS type materials.Comment: 19 pages 8 figure

The structure of the Au(111)/methylthiolate interface : new insights from near-edge X-ray absorption spectroscopy and X-ray standing waves

The local structure of the Au(111)([square root of]3×[square root of]3)R30°-methylthiolate surface phase has been investigated by S K-edge near-edge s-ray absorption fine structure (NEXAFS) both experimentally and theoretically and by experimental normal-incidence x-ray standing waves (NIXSW) at both the C and S atomic sites. NEXAFS shows not only excitation into the intramolecular sigma* S–C resonance but also into a sigma* S–Au orbital perpendicular to the surface, clearly identifying the local S headgroup site as atop a Au atom. Simulations show that it is not possible, however, to distinguish between the two possible adatom reconstruction models; a single thiolate species atop a hollow-site Au adatom or a dithiolate moiety comprising two thiolate species bonded to a bridge-bonded Au adatom. Within this dithiolate moiety a second sigma* S–Au orbital that lies near parallel to the surface has a higher energy that overlaps that of the sigma* S–C resonance. The new NIXSW data show the S–C bond to be tilted by 61° relative to the surface normal, with a preferred azimuthal orientation in , corresponding to the intermolecular nearest-neighbor directions. This azimuthal orientation is consistent with the thiolate being atop a hollow-site Au adatom, but not consistent with the originally proposed Au-adatom-dithiolate moiety. However, internal conformational changes within this species could, perhaps, render this model also consistent with the experimental data