Search results for " clusters"
showing 10 items of 1091 documents
VUV emission spectroscopy combined with H- density measurements in the ion source Prometheus I
2016
“Prometheus I” is a volume H− negative ion source, driven by a network of dipolar electron cyclotron resonance (ECR; 2.45 GHz) modules. The vacuum-ultraviolet (VUV) emission spectrum of low-temperature hydrogen plasmas may be related to molecular and atomic processes involved directly or indirectly in the production of negative ions. In this work, VUV spectroscopy has been performed in the above source, Prometheus I, both in the ECR zones and the bulk (far from ECR zones and surfaces) plasma. The acquired VUV spectra are correlated with the negative ion densities, as measured by means of laser photodetachment, and the possible mechanisms of negative ion production are considered. The well-e…
Kohn-Sham Decomposition in Real-Time Time-Dependent Density-Functional Theory An Efficient Tool for Analyzing Plasmonic Excitations
2017
The real-time-propagation formulation of time-dependent density-functional theory (RT-TDDFT) is an efficient method for modeling the optical response of molecules and nanoparticles. Compared to the widely adopted linear-response TDDFT approaches based on, e.g., the Casida equations, RT-TDDFT appears, however, lacking efficient analysis methods. This applies in particular to a decomposition of the response in the basis of the underlying single-electron states. In this work, we overcome this limitation by developing an analysis method for obtaining the Kohn-Sham electron-hole decomposition in RT-TDDFT. We demonstrate the equivalence between the developed method and the Casida approach by a be…
Self-Consistent Charge Density-Functional Tight-Binding Parametrization for Pt–Ru Alloys
2017
We present a self-consistent charge density-functional tight-binding (SCC-DFTB) parametrization for PtRu alloys, which is developed by employing a training set of alloy cluster energies and forces obtained from Kohn-Sham density-functional theory (DFT) calculations. Extensive simulations of a testing set of PtRu alloy nanoclusters show that this SCC-DFTB scheme is capable of capturing cluster formation energies with high accuracy relative to DFT calculations. The new SCC-DFTB parametrization is employed within a genetic algorithm to search for global minima of PtRu clusters in the range of 13-81 atoms and the emergence of Ru-core/Pt-shell structures at intermediate alloy compositions, consi…
A Self-Consistent Charge Density-Functional Tight-Binding Parameterization for Pt-Ru Alloys
2017
We present a self-consistent charge density-functional tight-binding (SCC-DFTB) parametrization for PtRu alloys, which is developed by employing a training set of alloy cluster energies and forces obtained from Kohn–Sham density-functional theory (DFT) calculations. Extensive simulations of a testing set of PtRu alloy nanoclusters show that this SCC-DFTB scheme is capable of capturing cluster formation energies with high accuracy relative to DFT calculations. The new SCC-DFTB parametrization is employed within a genetic algorithm to search for global minima of PtRu clusters in the range of 13–81 atoms and the emergence of Ru-core/Pt-shell structures at intermediate alloy compositions, consi…
Regional Disparities and Spatial Dependence of Bankruptcy in Spain
2021
Firm survival, bankruptcy, and turnaround are of great interest nowadays. Bankruptcy is the ultimate resource for a company to survive when it is affected by a severe decline. Thus, determinants of firm turnaround and survival in the context of bankruptcy are of interest to researchers, managers, and policy-makers. Prior turnaround literature has broadly studied firm-specific factors for turnaround success. However, location-specific factors remain relatively unstudied despite their increasing relevance. Thus, this paper aims to evaluate the existence of spatial dependence on the outcome of the bankruptcy procedure. Economic geography and business literature suggest that location matters an…
The SO2F2 quasi-spherical top: Correspondence between tensorial and Watson's formalisms
2006
Abstract The SO2F2 quasi-spherical top molecule with C2v symmetry is considered as a distorted spherical top deriving from the SO 4 2 − tetrahedral ion. We present here a detailed correspondence between the tensorial formalism using the Td⊃C2v reorientation and the usual Hamiltonian of Watson. We have also performed ab initio calculations in order to determine the centrifugal distorsion constants in the vibrational ground state.
Entrapment of a linear water pentamer into a uranyl-salophen dimer in the solid state
2019
In the solid state, uranyl-salophen complex 1, decorated with bipyridyl sidearms, self-assembles from moist acetonitrile into dimeric species displaying a confined water pentamer, as observed by X-...
A black-box, general purpose quadratic self-consistent field code with and without Cholesky Decomposition of the two-electron integrals
2021
We present the implementation of a quadratically convergent self-consistent field (QCSCF) algorithm based on an adaptive trust-radius optimisation scheme for restricted open-shell Hartree���Fock (ROHF), restricted Hartree���Fock (RHF), and unrestricted Hartree���Fock (UHF) references. The algorithm can exploit Cholesky decomposition (CD) of the two-electron integrals to allow calculations on larger systems. The most important feature of the QCSCF code lies in its black-box nature ��� probably the most important quality desired by a generic user. As shown for pilot applications, it does not require one to tune the self-consistent field (SCF) parameters (damping, Pulay's DIIS, and other simil…
Electronic polarizability of small metal spheres
1985
We present the results of calculations for the ground-state electron structure, static polarizability, and dynamic response of small metal (jellium) spheres in vacuum or embedded in a dielectric. Fully self-consistent time-dependent density-functional methods are used. In particular, the static and dynamic responses to an incident electric field (dipolar polarizability and photoabsorption) are obtained. The results show substantial deviations from either classical or approximate quantum-mechanical solutions, and provide reference data for simplified treatments. Peer reviewed