Search results for "Surfaces"
showing 10 items of 2837 documents
Rovibrational structure of the Ar–CO complex based on a novel three-dimensional ab initio potential
2002
The first three-dimensional ab initio intermolecular potential energy surface of the Ar–CO van der Waals complex is calculated using the coupled cluster singles and doubles including connected triples model and the augmented correlation-consistent polarized valence quadruple zeta (aug-cc-pVQZ) basis set extended with a (3s3p2d1f1g) set of midbond functions. The three-dimensional surface is averaged over the three lowest vibrational states of CO. Rovibrational energies are calculated up to 50 cm−1 above the ground state, thus enabling comprehensive comparison between theory and available experimental data as well as providing detailed guidance for future spectroscopic investigations of highe…
Study of the benzene⋅N2 intermolecular potential-energy surface
2003
The intermolecular potential-energy surface pertaining to the interaction between benzene and N2 is investigated theoretically and experimentally. Accurate intermolecular interaction energies are evaluated for the benzene–N2 van der Waals complex using the coupled cluster singles and doubles including connected triples [CCSD(T)] method and the aug-cc-pVDZ basis set extended with a set of 3s3p2d1f1g midbond functions. After fitting the energies to an analytic function, the intermolecular Schrödinger equation is solved to yield energies, rotational constants, and Raman-scattering coefficients for the lowest intermolecular levels of several benzene–N2 isotopomers. Experimentally, intermolecula…
Computational and experimental investigation of intermolecular states and forces in the benzene-helium van der Waals complex
2003
A study of the intermolecular potential-energy surface (IPS) and the intermolecular states of the perprotonated and perdeuterated benzene–He complex is reported. From a fit to ab initio data computed within the coupled cluster singles and doubles including connected triples model for 280 interaction geometries, an analytic IPS including two- to four-body atom–atom terms is obtained. This IPS, and two other Lennard-Jones atom–atom surfaces from the literature, are each employed in dynamically exact (within the rigid-monomer approximation) calculations of J = 0 intermolecular states of the isotopomers. Rotational constants and Raman-scattering coefficients for intermolecular vibrational trans…
Multiconfigurational second-order perturbation study of the decomposition of the radical anion of nitromethane
2004
The doublet potential energy surfaces involved in the decomposition of the nitromethane radical anion (CH(3)NO(2) (-)) have been studied by using the multistate extension of the multiconfigurational second-order perturbation method (MS-CASPT2) in conjunction with large atomic natural orbital-type basis sets. A very low energy barrier is found for the decomposition reaction: CH(3)NO(2) (-)--[CH(3)NO(2)](-)--CH(3)+NO(2) (-). No evidence has been obtained on the existence of an isomerization channel leading to the initial formation of the methylnitrite anion (CH(3)ONO(-)) which, in a subsequent reaction, would yield nitric oxide (NO). In contrast, it is suggested that NO is formed through the …
Size dependent light absorption modulation and enhanced carrier transport in germanium quantum dots devices
2015
Quantum confinement in closely packed arrays of Ge quantum dots (QDs) was studied for energy applications. In this work, we report an efficient tuning mechanism of the light harvesting and detection of Ge QDs. Thin films of SiGeO alloys, produced by rf-magnetron sputtering, were annealed at 600 degrees C in N-2 to induce precipitation of small amorphous Ge QDs into the oxide matrix. Varying the Ge content, the QD size was tailored between 2 and 4 nm, as measured by high resolution transmission electron microscopy. X-ray photoelectron spectroscopy (XPS) measurements indicate the formation of pure SiO2, as well as the presence of a sub-stoichiometric Ge oxide shell at the QD interface. Light …
Solvent free oxidation of primary alcohols and diols using thymine iron(III) catalyst.
2010
In this study, we developed an efficient and selective iron-based catalyst system for the synthesis of ketones from secondary alcohols and carboxylic acids from primary alcohol. In situ generated iron catalyst of thymine-1-acetate (THA) and FeCl(3) under solvent-free condition exhibits high activity. As an example, 1-octanol and 2-octanol were oxidized to 1-octanoic acid and 2-octanone with 89% and 98% yields respectively.
Effect of hydrothermal time on the forming specific morphology of YPO4:Eu3+ nanoparticles for dedicated luminescent applications as optical markers
2023
A way to control the desired shape and microstructure of YPO4:Eu3+ nanoparticles through the precipitation method followed by a hydrothermal treatment is reported. This method is useful for achieving very high control over the YPO4:Eu3+ formation process with the selection of appropriate synthesis parameters. In detail, the autoclave processing time allows control of the shape and size of nano-needle-shaped particles independently in both directions, as confirmed by X-ray powder diffraction, FT-IR Spectroscopy and Electron Transmission Microscopy. In order to analyse the effect of the nanoparticles’ surroundings on the excitation and relaxation processes of luminescent ions, Eu3+ ion was us…
Nonlinear optical effects and optomechanical oscillations in hollow Whispering Gallery Mode microresonators: coexistence, suppression, amplification …
2023
Whispering Gallery Mode (WGM) hollow microcavities turn out to be the site of an extremely rich and complex phenomenological scenario when pumped with a continuous-wave laser source. The coexistence of numerous non-linear and optomechanical effects have been reviewed in this paper. In our previous works we have investigated and described non-linear emissions as the stimulated Brillouin and Raman scattering, the degenerated and non-degenerated Kerr effects, such as four wave mixing (FWM). These effects happened concomitantly to parametric optomechanical oscillations which are the consequence of the radiation pressure. We have confirmed the regenerative oscillation of acoustic eigenmodes of t…
Measuring business performance in the metal finishing industry by combining theory with practice
2019
Little attention has been spent on the adaptation and implementation of theoretical Business Performance Measurement (BPM) models to specific industry and company contexts leading to a limited prac...
Defect incorporation in In-containing layers and quantum wells: Experimental analysis via deep level profiling and optical spectroscopy
2020
Abstract Recent studies demonstrated that the performance of InGaN/GaN quantum well (QW) light emitting diodes (LEDs) can be significantly improved through the insertion of an InGaN underlayer (UL). The current working hypothesis is that the presence of the UL reduces the density of non-radiative recombination centers (NRCs) in the QW itself: during the growth of the UL, surface defects are effectively buried in the UL, without propagating towards the QW region. Despite the importance of this hypothesis, the concentration profile of defects in the quantum wells of LEDs with and without the UL was never investigated in detail. This paper uses combined capacitance-voltage and steady-state pho…