Search results for "Function"
showing 10 items of 14432 documents
Electron Transfer from Organic Aminophenyl Acid Sensitizers to Titanium Dioxide Nanoparticle Films
2009
Electron transfer from three conjugated amino-phenyl acid dyes to titanium and aluminum oxide nanocrystalline films was studied by using transient absorption spectroscopy with sub 20 fs time-resolution over the visible spectral region. All the dyes attached to TiO2 showed long-lived ground state bleach signals indicative of formation of new species. Global analysis of the transient kinetics of the dyes on TiO2 revealed stimulated emission decays of about 40 fs and less than 300 fs assigned to electron injection. The same dyes on Al2O3 substrates displayed long stimulated emission decays (ns) suggesting that electron transfer is blocked in this high band gap semiconductor. For two of the dye…
Screening the bulk properties and reducibility of Fe-doped Mn2O3 from first principles calculations
2017
Abstract Manganese oxides, particularly Mn 2 O 3 , have demonstrated great potential for oxygen carrier materials in chemical looping applications. The application of these materials in the industrial scale is hindered by thermodynamic restrictions related to the reoxidation process. This disadvantage can be overcome by doping the oxide with a guest cation. Iron is one of the most promising dopants, but the atomic-level understanding of its effects on the properties of α-Mn 2 O 3 is incomplete. Herein, we report a systematic GGA+U study of the bulk properties and reducibility of Fe x Mn 2-x O 3 (0 ≤ x ≤ 2) as a function of Fe dopant concentration. In particular, we focus on a representative…
Structure and dynamics of CaO films: A computational study of an effect of external static electric field
2017
Oxide films play a significant role in a wide range of industrial fields, mostly due to the thickness-dependent variation of their properties. Recently, it has been proposed based on the experimental study that carrier transport in CaO films proceeds via strong phonon excitations with a variable signal depending on the film thickness. In this paper, we report a detailed investigation in the frame of the density functional theory of structural and electronic properties of freestanding and Mo(100)-supported CaO films, as well as phonons therein, as functions of the film thickness and intensity of the external static electric field. Our calculations demonstrate that phonon frequencies negligib…
Effect of linker distribution in the photocatalytic activity of multivariate mesoporous crystals
2021
The use of Metal-Organic Frameworks as crystalline matrices for the synthesis of multiple component or multivariate solids by the combination of different linkers into a single material has emerged as a versatile route to tailor the properties of single-component phases or even access new functions. This approach is particularly relevant for Zr6-MOFs due to the synthetic flexibility of this inorganic node. However, the majority of materials are isolated as polycrystalline solids, which are not ideal to decipher the spatial arrangement of parent and exchanged linkers for the formation of homogeneous structures or heterogeneous domains across the solid. Here we use high-throughput methodologi…
An attempt to realise the constrained search approach in the density functional theory
2001
Abstract The problem of reconstruction of wave functions from a given electron density is considered. A reformulation of the problem is proposed which is based on the Fourier transform. Arising mathematical problems are studied, namely, the properties of reduced spatial densities and their Fourier images are obtained, which follow from known properties of the wave functions. The proposed approach may provide a practical implementation of the Constrained Search Approach to the DFT.
Hybrid kernel estimates of space-time earthquake occurrence rates using the Etas model
2010
The following steps are suggested for smoothing the occurrence patterns in a clustered space–time process, in particular the data from an earthquake catalogue. First, the original data is fitted by a temporal version of the ETAS model, and the occurrence times are transformed by using the cumulative form of the fitted ETAS model. Then the transformed data (transformed times and original locations) is smoothed by a space–time kernel with bandwidth obtained by optimizing a naive likelihood cross-validation. Finally, the estimated intensity for the original data is obtained by back-transforming the estimated intensity for the transformed data. This technique is used to estimate the intensity f…
Multi-Resource Management for Multi-Tier Space Information Networks: A Cooperative Game
2019
With the drastic increase of space information network (SIN) traffic and the diversity of network traffic types, the optimal allocation of the scarce network resources is of great significance for optimizing the SIN system capability. In this paper, we propose a multi-resource management method for multi-tier SIN using the cooperative Nash bargaining solution. Since the original problem is a non-convex problem, we firstly make logarithmic transition, and then find a tightest lower bound function to convert the initial problem into a convex one. In order to carry out the optimal bandwidth and power allocation in SIN, we construct a joint bandwidth and power allocation (JBPA) algorithm. Simul…
Symmetry patterns in the (N, Delta) spectrum
2007
We revise the role played by symmetry in the study of the low-lying baryon spectrum and comment on the difficulties when trying to generalize the symmetry pattern to higher energy states. We show that for the $(N,\Delta)$ part such a generalization is plausible allowing the identification of spectral regularities and the prediction of until now non-identified resonances.
Limits to the fixed center approximation to Faddeev equations: The case of theϕ(2170)
2011
The fixed center approximation to the Faddeev equations has been used lately with success in the study of bound systems of three hadrons. It is also important to set the limits of the approach in those problems to prevent proliferation of inaccurate predictions. In this paper, we study the case of the $\ensuremath{\phi}(2170)$, which has been described by means of Faddeev equations as a resonant state of $\ensuremath{\phi}$ and $K\overline{K}$, and show the problems derived from the use of the fixed center approximation in its study. At the same time, we also expose the limitations of an alternative approach recently proposed.
Hidden-charm pentaquark state inΛb0→J/ψpπ−decay
2016
We study here the ${\mathrm{\ensuremath{\Lambda}}}_{b}^{0}\ensuremath{\rightarrow}J/\ensuremath{\psi}p{\ensuremath{\pi}}^{\ensuremath{-}}$ reaction in analogy to the ${\mathrm{\ensuremath{\Lambda}}}_{b}^{0}\ensuremath{\rightarrow}J/\ensuremath{\psi}p{K}^{\ensuremath{-}}$ one, and we note that in both decays there is a sharp structure (dip or peak) in the $J/\ensuremath{\psi}p$ mass distribution around 4450 MeV, which is associated in the ${\mathrm{\ensuremath{\Lambda}}}_{b}^{0}\ensuremath{\rightarrow}J/\ensuremath{\psi}p{K}^{\ensuremath{-}}$ experiment to an exotic pentaquark baryonic state, although in ${\mathrm{\ensuremath{\Lambda}}}_{b}^{0}\ensuremath{\rightarrow}J/\ensuremath{\psi}p{\en…