Search results for "molecular clusters"
showing 10 items of 868 documents
Computational Structures and SAPT Interaction Energies of HXeSH···H2Y (Y=O or S) Complexes
2018
Ab initio calculations of the structures, vibrational spectra and supermolecular and symmetry-adapted perturbation theory (SAPT) interaction energies of the HXeOH and HXeSH complexes with H2O and H2S molecules are presented. Two minima already reported in the literature were reproduced and ten new ones were found together with some transition states. All complexes show blue shift in Xe&ndash
Spectra of a Holmium in the near-UV. I. Ho I.
2017
The Fourier Transform spectra of a Holmium hollow cathode discharge lamp have been investigated in the UV spectral range from 25000 up to 31530cm^-1^ (317 to 400nm). Two Ho spectra have been measured with neon and argon as buffer gases. Based on the intensity ratios from these two spectra, a distinction was made between atomic and ionic lines (ionic lines are discussed in an accompanying paper). Using the known Ho I energy levels, 71 lines could be classified as transitions of atomic Ho, 34 of which have not been published previously. Another 32 lines, which could not be classified, are listed in the literature and assigned as atomic Ho. An additional 370 spectral lines have been assigned t…
Unravelling the Intertwined Atomic and Bulk Nature of Localised Excitons by Attosecond Spectroscopy
2021
The electro-optical properties of most semiconductors and insulators of technological interest are dominated by the presence of electron-hole quasi-particles, called excitons. The manipulation of excitons in dielectrics has recently received great attention, with possible applications in different fields including optoelectronics and photonics. Here, we apply attosecond transient reflection spectroscopy in a sequential two-foci geometry and observe sub-femtosecond dynamics of a core-level exciton in bulk MgF2 single crystals. Furthermore, we access absolute phase delays, which allow for an unambiguous comparison with theoretical calculations. Our results show that excitons surprisingly exhi…
4,4'-[Thiophene-2,5-diylbis(ethyne-2,1-diyl)]dibenzonitrile
2008
In the solid state, the title compound, C(22)H(10)N(2)S, forms centrosymmetric dimers by pairs of non-classical C-H⋯S hydrogen bonds linking approximately coplanar mol-ecules. The benzene ring involved in this inter-action makes a dihedral angle of only 7.21 (16)° with the thio-phene ring, while the other benzene ring is twisted somewhat out of the plane, with a dihedral angle of 39.58 (9)°. The hydrogen-bonded dimers stack on top of each other with an inter-planar spacing of 3.44 Å. C-H⋯N hydrogen bonds link together stacks that run in approximately perpendicular directions. Each mol-ecule thus inter-acts with 12 adjacent mol-ecules, five of them approaching closer than the sum of the van …
Reaction of LiArMe6 (ArMe6ArMe6 = C6H3-2,6-(C6H2-2,4,6-Me3)2) with indium(I)chloride yields three m-terphenyl stabilized mixed-valent organoindium su…
2016
Indium(I)chloride reacts with LiArMe6 (ArMe6 = C6H3-2,6-(C6H2-2,4,6-Me3)2) in THF to give three new mixed-valent organoindium subhalides. While the 1:1 reaction of InCl with LiArMe6 yields the known metal-rich cluster In8(ArMe6)4 (1), the use of freshly prepared LiArMe6 led to incorporation of iodide, derived from the synthesis of LiArMe6, into the structures, to afford In4(ArMe6)4I2 (2) along with minor amounts of In3(ArMe6)3I2 (3). When the same reaction was performed in 4:3 stoichiometry, the mixed-halide compound In3(ArMe6)3ClI (4) was obtained. Further increasing the chloride:aryl ligand ratio resulted in the formation of the known mixed-halide species In4(ArMe6)4Cl2I2 that can also be…
C1,α-regularity for variational problems in the Heisenberg group
2017
We study the regularity of minima of scalar variational integrals of $p$-growth, $1<p<\infty$, in the Heisenberg group and prove the H\"older continuity of horizontal gradient of minima.
Photoelectron emission experiments with ECR-driven multi-dipolar negative ion plasma source
2017
Photoelectron emission measurements have been performed using a 2.45 GHz ECR-driven multi-dipolar plasma source in a low pressure hydrogen discharge. Photoelectron currents induced by light emitted from ECR zone and H− production region are measured from Al, Cu, Mo, Ta, and stainless steel (SAE 304) surfaces as a function of microwave power and neutral hydrogen pressure. The total photoelectron current from the plasma chamber wall is estimated to reach values up to 1 A for 900 W of injected microwave power. It is concluded that the volumetric photon emission rate in wavelength range relevant for photoelectron emission is a few times higher in arc discharge. peerReviewed
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…