3,406 research outputs found

    Charge-transfer photodissociation of adsorbed molecules via electron image states

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    The 248nm and 193nm photodissociation of submonolayer quantities of CH3_3Br and CH3_3I adsorbed on thin layers of n-hexane indicate that the dissociation is caused by dissociative electron attachment from sub-vacuum level photoelectrons created in the copper substrate. The characteristics of this photodissociation-- translation energy distributions and coverage dependences show that the dissociation is mediated by an image potential state which temporarily traps the photoelectrons near the n-hexane--vacuum interface, and then the charge transfers from this image state to the affinity level of a co-adsorbed halomethane which then dissociates.Comment: submitted to Journal of Chemical Physic

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

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    The structural, electronic, and optical properties of metal (Si, Ge, Sn, and Pb) mono- and co-doped anatase TiO2_{2} nanotubes are investigated, in order to elucidate their potential for photocatalytic applications. It is found that Si doped TiO2_{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 TiO2_{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 TiO2_{2} nanotubes. On the other hand, co-doping of TiO2_{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 TiO2_{2} nanotubes.Comment: revised and updated, 23 pages (preprint style), 7 figures, 5 table

    Detection mechanism for ferroelectric domain boundaries with lateral force microscopy

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    The contrast mechanism for the visualization of ferroelectric domain boundaries with lateral force microscopy is generally assumed to be caused by mechanical deformation of the sample due to the converse piezoelectric effect. We show, however, that electrostatic interactions between the charged tip and the electric fields arising from the surface polarization charges dominate the contrast mechanism. This explanation is sustained by quantitative analysis of the measured forces as well as by comparative measurements on different materials

    Pneumatic capillary gun for ballistic delivery of microparticles

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    A pneumatic gun for ballistic delivery of microparticles to soft targets is proposed and demonstrated. The particles are accelerated by a high speed flow of Helium in a capillary tube. Vacuum suction applied to a concentric, larger diameter tube is used to divert substantially all of the flow of Helium from the gun nozzle, thereby preventing the gas from hitting and damaging the target. Speed of ejection of micron-sized gold particles from the gun nozzle, and their depth of penetration into agarose gels are reported.Comment: 7 pages, 3 figure

    Nonlocal van der Waals density functional: The simpler the better

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    We devise a nonlocal correlation energy functional that describes the entire range of dispersion interactions in a seamless fashion using only the electron density as input. The new functional is considerably simpler than its predecessors of a similar type. The functional has a tractable and robust analytic form that lends itself to efficient self-consistent implementation. When paired with an appropriate exchange functional, our nonlocal correlation model yields accurate interaction energies of weakly-bound complexes, not only near the energy minima but also far from equilibrium. Our model exhibits an outstanding precision at predicting equilibrium intermonomer separations in van der Waals complexes. It also gives accurate covalent bond lengths and atomization energies. Hence the functional proposed in this work is a computationally inexpensive electronic structure tool of broad applicability

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

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    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

    Photoelectric emission from the alkali metal doped vacuum-ice interface

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    The photoelectron photoemission spectra and thresholds for low coverages of Li and K adsorbed on water-ice have been measured, compared with photoionization spectra of the gas-phase atoms, and modeled by quantum chemical calculations. For both alkali metals the threshold for photoemission is dramatically decreased and the cross section increased on adsorption to the water-ice surface. Quantum chemical calculations suggest that the initial state is formed by the metal atoms adsorbed into the water-ice surface, forming a state with a delocalized electron distribution. This state is metastable and decays on the hundreds of seconds time scale at 92 K. The decay is markedly faster for Li than for K, probably due to diffusion into the ice film

    Cavity-Enhanced Rayleigh Scattering

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    We demonstrate Purcell-like enhancement of Rayleigh scattering into a single optical mode of a Fabry-Perot resonator for several thermal atomic and molecular gases. The light is detuned by more than an octave, in this case by hundreds of nanometers, from any optical transition, making particle excitation and spontaneous emission negligible. The enhancement of light scattering into the resonator is explained quantitatively as an interference effect of light waves emitted by a classical driven dipole oscillator. Applications of our method include the sensitive, non-destructive in-situ detection of ultracold molecules.Comment: v2: 13 pages, 7 figures, small changes to the text, extended description of the theoretical mode

    Electronic structure and bonding properties of cobalt oxide in the spinel structure

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    The spinel cobalt oxide Co3O4 is a magnetic semiconductor containing cobalt ions in Co2+ and Co3+ oxidation states. We have studied the electronic, magnetic and bonding properties of Co3O4 using density functional theory (DFT) at the Generalized Gradient Approximation (GGA), GGA+U, and PBE0 hybrid functional levels. The GGA correctly predicts Co3O4 to be a semiconductor, but severely underestimates the band gap. The GGA+U band gap (1.96 eV) agrees well with the available experimental value (~ 1.6 eV), whereas the band gap obtained using the PBE0 hybrid functional (3.42 eV) is strongly overestimated. All the employed exchange-correlation functionals predict 3 unpaired d electrons on the Co2+ ions, in agreement with crystal field theory, but the values of the magnetic moments given by GGA+U and PBE0 are in closer agreement with the experiment than the GGA value, indicating a better description of the cobalt localized d states. Bonding properties are studied by means of Maximally Localized Wannier Functions (MLWFs). We find d-type MLWFs on the cobalt ions, as well as Wannier functions with the character of sp3d bonds between cobalt and oxygen ions. Such hybridized bonding states indicate the presence of a small covalent component in the primarily ionic bonding mechanism of this compound.Comment: 24 pages, 8 figure

    Directionally asymmetric self-assembly of cadmium sulfide nanotubes using porous alumina nanoreactors: Need for chemohydrodynamic instability at the nanoscale

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    We explore nanoscale hydrodynamical effects on synthesis and self-assembly of cadmium sulfide nanotubes oriented along one direction. These nanotubes are synthesized by horizontal capillary flow of two different chemical reagents from opposite directions through nanochannels of porous anodic alumina which are used primarily as nanoreactors. We show that uneven flow of different chemical precursors is responsible for directionally asymmetric growth of these nanotubes. On the basis of structural observations using scanning electron microscopy, we argue that chemohydrodynamic convective interfacial instability of multicomponent liquid-liquid reactive interface is necessary for sustained nucleation of these CdS nanotubes at the edges of these porous nanochannels over several hours. However, our estimates clearly suggest that classical hydrodynamics cannot account for the occurrence of such instabilities at these small length scales. Therefore, we present a case which necessitates further investigation and understanding of chemohydrodynamic fluid flow through nanoconfined channels in order to explain the occurrence of such interfacial instabilities at nanometer length scales.Comment: 26 pages, 6 figures; http://www.iiserpune.ac.in/researchhighlight
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