1,721,022 research outputs found
Variation in Surface Energy and Reduction Drive of a Metal Oxide Lithium-Ion Anode with Stoichiometry: A DFT Study of Lithium Titanate Spinel Surfaces
No full textOpen data archive for "Variation in Surface Energy and Reduction Drive of a Metal Oxide Lithium-Ion Anode with Stoichiometry:
A DFT Study of Lithium Titanate Spinel Surfaces" by B. J. Morgan, J. Carrasco and G. Teobaldi. J Mater. Chem. A 4, 17180 (2016) doi:10.1039/c6ta05980eREADME.md file included in datase
Contrast stability and 'stripe' formation in scanning tunnelling microscopy imaging of highly oriented pyrolytic graphite: The role of STM-tip orientations
No full textHighly oriented pyrolytic graphite (HOPG) is an important substrate in many technological applications and is routinely used as a standard in Scanning Tunnelling Microscopy (STM) calibration, which makes the accurate interpretation of the HOPG STM contrast of great fundamental and applicative importance. We demonstrate by STM simulations based on electronic structure obtained from first principles that the relative local orientation of the STM-tip apex with respect to the HOPG substrate has a considerable effect on the HOPG STM contrast. Importantly for experimental STM analysis of HOPG, the simulations indicate that local tip-rotations maintaining a major contribution of the d3z2-r2 tip-apex state to the STM current affect only the secondary features of the HOPG STM contrast resulting in 'stripe' formation and leaving the primary contrast unaltered. Conversely, tip-rotations leading to enhanced contributions from m ≠ 0 tip-apex electronic states can cause a triangular-hexagonal change in the primary contrast. We also report a comparison of two STM simulation models with experiments in terms of bias-voltage-dependent STM topography brightness correlations and discuss our findings for the HOPG(0 0 0 1) surface in combination with tungsten tip models of different sharpnesses and terminations
Density functional theory screening of gas-treatment strategies for stabilization of high energy-density lithium metal anodes
Full text linkTo explore the potential of molecular gas treatment of freshly cut lithium foils in non-electrolyte-based passivation of high-energy-density Li anodes, density functional theory (DFT) has been used to study the decomposition of molecular gases on metallic lithium surfaces. By combining DFT geometry optimization and Molecular Dynamics, the effects of atmospheric (N2, O2, CO2) and hazardous (F2, SO2) gas decomposition on Li(bcc) (100), (110), and (111) surfaces on relative surface energies, work functions, and emerging electronic and elastic properties are investigated. The simulations suggest that exposure to different molecular gases can be used to induce and control reconstructions of the metal Li surface and substantial changes (up to over 1 eV) in the work function of the passivated system. Contrary to the other considered gases, which form metallic adlayers, SO2 treatment emerges as the most effective in creating an insulating passivation layer for dosages ≤1 mono-layer. The substantial Li → adsorbate charge transfer and adlayer relaxation produce marked elastic stiffening of the interface, with the smallest change shown by nitrogen-treated adlayers
Termination effects in aluminosilicate and aluminogermanate imogolite nanotubes: A density functional theory study
No full textWe investigate termination effects in aluminosilicate (AlSi) and aluminogermanate (AlGe) imogolite nanotubes (NTs) by means of semi-local and range-corrected hybrid Density Functional Theory (DFT) simulations. Following screening and identification of the smallest finite model capable of accommodating full relaxation of the NT terminations around an otherwise geometrically and electrostatically unperturbed core region, we quantify and discuss the effects of physical truncation on the structure, relative energy, electrostatics and electronic properties of differently terminated, finite-size models of the NTs. In addition to composition-dependent changes in the valence (VB) and conduction band (CB) edges and resultant band gap (BG), the DFT simulations uncover longitudinal band bending and separation in the finite AlSi and AlGe models. Depending on the given termination of the NTs, such longitudinal effects manifest in conjunction with the radial band separation typical of fully periodic AlSi and AlGe NTs. The strong composition dependence of the longitudinal and radial band bending in AlSi and AlGe NTs suggests different mechanisms for the generation, relaxation and separation of photo-generated holes in AlSi and AlGe NTs, inviting further research in the untapped potential of imogolite compositional and structural flexibility for photo-catalytic applications
Going Beyond Counting First Authors in Author Co-citation Analysis
Full text linkThe present study examines one of the fundamental aspects of author co-citation analysis (ACA) - the way co-citation
counts are defined. Co-citation counting provides the data on which all subsequent statistical analyses and mappings
are based, and we compare ACA results based on two different types of co-citation counting - the traditional type that
only counts the first one among a cited work's authors on the one hand and a non-traditional type that takes into
account the first 5 authors of a cited work on the other hand. Results indicate that the picture produced through this non-traditional author co-citation counting contains more coherent author groups and is therefore considerably clearer. However, this picture represents fewer specialties in the research field being studied than that produced through the traditional first-author co-citation counting when the same number of top-ranked authors is selected and analyzed. Reasons for these effects are discussed
Chemically Selective Alternatives to Photoferroelectrics for Polarization-Enhanced Photocatalysis: the Untapped Potential of Hybrid Inorganic Nanotubes
Full text linkLinear-scaling Density Functional Theory simulation of methylated imogolite nanotubes (NTs) elucidates the interplay between wall-polarization, bands separation, charge-transfer excitation, and tunable electrostatics inside and outside the NT-cavity. The results suggest that integration of polarization-enhanced selective photocatalysis and chemical separation into one overall dipole-free material should be possible. Strategies are proposed to increase the NT polarization for maximally enhanced electron-hole separation
Variations on the Author
Full text link“Variations on the Author” discusses two of Eduardo Coutinho’s recent films (Um Dia na Vida, from 2010, and Últimas Conversas, posthumously released in 2015) and their contribution to the general question of documentary authorship. The director’s filmography is characterized by a consistent yet self-effacing form of authorial self-inscription: Coutinho often features as an interviewer that rather than express opinions propels discourses; an interviewer that is good at listening. This mode of self-inscription characterizes him as an author who is not expressive but who is nonetheless markedly present on the screen. In Um Dia na Vida, however, Coutinho is completely absent form the image, while Últimas Conversas, on the contrary, includes a confessional prologue that moves the director from the margins to the center of his films. This article examines the ways in which these works stand out in the filmography of a director who offers new insights into the notion of cinematic authorship
The potential of Imogolite nanotubes as (co-)photocatalyst: a linear-scaling Density Functional Theory study
Full text linkRaw data for display items of "The potential of Imogolite nanotubes as (co-)photocatalyst: a linear-scaling Density Functional Theory study", Journal of Physics Condensed Matte
Modelling and theory of polaron trapping in glucose based bio-insulators: the cyclodextrin case.
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