Search results for " Molecular*"

Copper-hydride nanoclusters with enhanced stability by N-heterocyclic carbenes

2021

AbstractCopper-hydrides have been intensively studied for a long time due to their utilization in a variety of technologically important chemical transformations. Nevertheless, poor stability of the species severely hinders its isolation, storage and operation, which is worse for nano-sized ones. We report here an unprecedented strategy to access to ultrastable copper-hydride nanoclusters (NCs), namely, using bidentate N-heterocyclic carbenes as stabilizing ligands in addition to thiolates. In this work, a simple synthetic protocol was developed to synthesize the first large copper-hydride nanoclusters (NCs) stabilized by N-heterocyclic carbenes (NHCs). The NC, with the formula of Cu31(RS)2…

Electronic shell structures in bare and protected metal nanoclusters

2016

This short review discusses the concept of the electronic shell structure in the context of metal nanoclusters. Electronic shell structure is a natural consequence of quantization of fermionic states in a quantum confinement, where the symmetry of the confining potential creates energetically close-lying sets of states that reflect the symmetry of the potential. It was introduced in cluster physics in early 1980s and initially influenced greatly by the related model of nuclear shell structure from 1950’s. Three application areas are discussed consisting of free gas phase clusters, clusters supported by insulating oxides or oxide thin films, and clusters that are synthesized by wet chemistry…

CO(2)-water supercritical mixtures: Test of a potential model against neutron diffraction data

2007

Abstract A neutron diffraction experiment on supercritical mixtures of water and CO 2 at two concentrations is presented. Data are analyzed within the EPSR framework and the water–water and water–CO 2 radial distribution functions are compared with those calculated by a Molecular Dynamics simulation performed by using the TIPS2 and EPM-M potential models for water and CO 2 respectively. It is found that the Molecular Dynamics simulation reproduces the overall shape of the site–site radial distribution functions, although missing a few subtle changes brought along when the CO 2 concentration is increased.

Global analysis of the pMSSM in light of the Fermi GeV excess: prospects for the LHC Run-II and astroparticle experiments

2016

We present a new global fit of the 19-dimensional phenomenological Minimal Supersymmetric Standard Model (pMSSM-19) that comply with all the latest experimental results from dark matter indirect, direct and accelerator dark matter searches. We show that the model provides a satisfactory explanation of the excess of gamma-rays from the Galactic centre observed by the Fermi~Large Area Telescope, assuming that it is produced by the annihilation of neutralinos in the Milky Way halo. We identify two regions that pass all the constraints: the first corresponds to neutralinos with a mass ~80-100 GeV annihilating into WW with a branching ratio of 95% ; the second to heavier neutralinos, with mass ~…

Supramolecular Organocatalysis in Water Mediated by Macrocyclic Compounds

2018

In the last decades many efforts have been devoted to design supramolecular organocatalysts able to work in water as the reaction medium. The use of water as solvent provides promising benefits with respect to environmental impact. In this context, macrocyclic compounds played a role of primary importance thanks to their ease of synthesis and their molecular recognition abilities toward the reactants. The aim of this review is to give an overview of the recent advances in the field of supramolecular organocatalysis in water, focusing the attention on calixarene and cyclodextrins derivatives. Calixarenes and cyclodextrins, thanks to their hydrophobic cavities, are able to host selectively th…

Engineered surface waves in hyperbolic metamaterials

2013

We analyzed surface-wave propagation that takes place at the boundary between a semi-infinite dielectric and a multilayered metamaterial, the latter with indefinite permittivity and cut normally to the layers. Known hyperbolization of the dispersion curve is discussed within distinct spectral regimes, including the role of the surrounding material. Hybridization of surface waves enable tighter confinement near the interface in comparison with pure-TM surface-plasmon polaritons. We demonstrate that the effective-medium approach deviates severely in practical implementations. By using the finite-element method, we predict the existence of long-range oblique surface waves. This research was fu…

Theoretical investigation of the electronic structure of fullerenes

1994

Summary form only given. Research in the growing family of fullerene compounds are in continuous expansion. Much theoretical and experimental effort has been devoted to the study of the electronic properties these carbon cages present. However, although significant work has been done, the purpose of this paper is to provide a detailed theoretical analysis of the electronic properties of several fullerenes. We have calculated the electronic structure of these carbon cages within the valence effective Hamiltonian (VEH) approach. The calculated one-electron energy levels are correlated with experimental UPS spectra. The good correlation between calculated and experimental values shows VEH appr…

High Resolution Coherent Raman Spectroscopy: Studies of Molecular Structures

1992

One of the main advantages of the non-linear coherent Raman techniques is the high resolution that can be achieved in rovibrational spectroscopy. Typically an instrumental function of the order of several thousandths of a wavenumber is routinely achieved in SRS or CARS experiments. Since the first recording of the stimulated Raman spectrum of 12CH4 in 1978 [1], numerous studies of molecules have been performed [2–8]. We have built a stimulated Raman experiment in Dijon in which particular attention has been paid to the frequency measurement of the Raman lines [9]. We will describe the application of our experiment to a wide variety of molecules over the last few years: linear molecules, sph…

Variable fractional Fourier processor: a simple implementation: erratum

1997

Spin-lattice relaxation of deuterated methyl groups: Implications of the pauli principle

1999

The high-field spin-lattice relaxation of deuterated methyl groups undergoing rotational tunneling is investigated theoretically. It is found that for systems showing a tunneling frequency comparable to accessible Larmor frequencies the relaxation to equilibrium of the Zeeman energy does not follow a simple exponential time dependence even in powdered samples due to a finite coupling to the relaxation of the tunneling system. This finding contrasts to the high-temperature behavior of reorienting methyl groups which undergo simple exponential relaxation. The nonexponentiality has its origin in the statistical coupling of the three deuteron spins due to the Pauli principle.