Search results for "molecular clusters"
showing 10 items of 868 documents
Modelling the effect of nuclear motion on the attosecond time-resolved photoelectron spectra of ethylene
2014
arXiv:1403.5408
Coherent Electronic Coupling versus Localization in Individual Molecular Dimers
2004
International audience; The electronic excitation transfer and coherent electronic coupling strength were investigated in molecular dimers by spectrally resolved confocal fluorescence spectroscopy. The direct probe of electronic coupling strength distribution was possible due to static disorder in polymer host by single molecule measurements. The dimers with delocalized excitation were also found in comparison to emission originated from localized states. The delocalized and localized state transitions were observed for dimers which were attributed to structural fluctuations of guest-host system.
Positron Annihilation in Alkali Halides at Low Temperatures
1986
We report on low-temperature positron studies for pure, single crystals of the alkali halides KCl, NaCl and NaF. Strong temperature dependences are observed in the lifetime and angular correlation measurements in the temperature range 10–300 K. Delocalized para-positronium is observed at low temperatures in the three crystals. The broadening, with rising temperature, of the narrow peak in the angular correlation curve can be accounted for by the self-trapping model of positronium. The results are discussed in the light of this model, in terms of positronium localization at imperfections and in terms of positron interactions with imperfections created in the spur of the positron. The increas…
Ionic iridium complex and conjugated polymer used to solution-process a bilayer white light-emitting diode.
2013
Bilayer white light-emitting devices are prepared from solution, using an ionic orange phosphorescent organometallic complex and a neutral fluorescent conjugated polymer. Because of the very different polarity of the two components, they dissolve in orthogonal solvents, allowing for the direct deposition of the blue emitter on top of the orange emitter without the need of cross-linking or special coating methodology. Fine tuning of the layer thickness of both light-emitting layers allows for the color tuning of different types of white light.
Facile laser-assisted synthesis of inorganic nanoparticles covered by a carbon shell with tunable luminescence
2015
We report a one-step strategy at ambient conditions for the production of hybrid inorganic core–carbon shell nanoparticles by means of pulsed laser ablation of inorganic targets (LiNbO3, Au, and Si) in hydrocarbon liquids such as toluene and chloroform. The core of these spherical nanoparticles consists of the target material, whereas the shells are carbon structures (multilayer graphite-type carbon and amorphous carbon), which are formed due to the thermal decomposition of the organic liquid in contact with hot inorganic nanoparticles ejected from the bulk target. These carbon shells emit photoluminescence in the blue-green spectral region and the obtained luminescence, in which the lumine…
Vibrational relaxation of matrix-isolated carboxylic acid dimers and monomers.
2009
Femtosecond mid-IR transient absorption spectroscopy was used to probe the vibrational dynamics of formic acid and acetic acid isolated in solid argon following excitation of the fundamental transition of the carbonyl stretching mode. Carboxylic acids form extremely stable H-bonded dimers, hindering the study of the monomeric species at equilibrium conditions. The low-temperature rare-gas matrix isolation technique allows for a unique control over aggregation enabling the study of the monomer vibrational dynamics, as well as the dynamics of two distinct dimer structures (cyclic and open chain). This study provides insight into the role of the methyl rotor and hydrogen bonding in the vibrati…
Molecular modeling studies of interactions between sodium polyacrylate polymer and calcite surface
2013
Abstract The interactions between calcite pigment and sodium polyacrylate dispersing agent, widely used in papermaking as paper coating components, were investigated using classical force field and quantum chemical approaches. The objective was to understand interactions between the calcite surface and sodium polyacrylate polymer at 300 K using molecular dynamics simulations. A quantum mechanical ab initio Hartree–Fock method was also used to obtain detailed information about the sodium polyacrylate polymer structure. The effect of water molecules (moisture) on the interactions was also examined. Calculations showed that molecular weight, branching and the orientation of sodium polyacrylate…
ChemInform Abstract: Imidazolium and Pyridinium Salts - Solvents Influencing the Rate and Direction of the Fries, Beckmann, and Claisen Rearrangement…
2010
The effects of the structural elements of the ionic liquid media on the direction of these rearrangements and the product yields are studied.
Gold assisted oxygen dissociation on a molybdenum-doped CaO(001) surface
2016
Using density functional theory (DFT) calculations, we address the adsorption of O2 and the coadsorption of gold species and oxygen molecules on a Mo-doped CaO(001) surface with 1.25% impurity concentration. With the help of the Born–Haber thermodynamic cycle, the enhanced binding of an oxygen molecule on Ca(Mo)O is attributed to energy gain owing to simultaneous electron transfer from the dopant to the molecule and lattice relaxations. We consider three coadsorption structures for an Au atom and O2 molecule with different Au–O2 distances. The calculations demonstrate that the coadsorption structures take one electron from the dopant and the O–Au–O chain structure is thermodynamically more …
A study of VUV emission and the extracted electron-ion ratio in hydrogen and deuterium plasmas of a filament-driven H−/D− ion source
2019
Vacuum ultraviolet (VUV) emission diagnostics for studying differences of electron impact processes in hydrogen and deuterium plasmas are presented. The method is applied to study a filament driven multicusp arc discharge negative ion source by comparing the VUV-emission intensities of different emission bands and extracted currents of H−/D− ions and electrons. It was found that the ratio of coextracted electrons to extracted ions is four times higher for deuterium than for hydrogen. No significant differences of the VUV-spectra or volumetric rates of ionization, excitation, production of high vibrational states, and dissociation were found between the plasmas of the two isotopes. The volum…