Search results for "FUNCTIONAL"
showing 10 items of 4822 documents
Isomeric state of 80Y and its role in the rp-process
2003
The HIGISOL facility has been used to investigate carefully the isomeric transition 228.5 keV in 80Y. We have measured the electron internal conversion coefficient for this transition αK = 0.50 ± 0.07 which gives the value for half-life of “bare” isomeric state T 1/2 = 6.8 ± 0.5 s. The isomeric state should play an important role in the rp-process calculations.
Development of polymeric functionally graded scaffolds: a brief review.
2016
Over recent years, there has been a growing interest in multilayer scaffolds fabrication approaches. In fact, functionally graded scaffolds (FGSs) provide biological and mechanical functions potentially similar to those of native tissues. Based on the final application of the scaffold, there are different properties (physical, mechanical, biochemical, etc.) which need to gradually change in space. Therefore, a number of different technologies have been investigated, and often combined, to customize each region of the scaffolds as much as possible, aiming at achieving the best regenerative performance. In general, FGSs can be categorized as bilayered or multilayered, depending on the number…
Hybrid density functional theoretical study of NASICON-type NaxTi2(PO4)3 (x = 1–4)
2020
Sodium Super Ionic Conductor (NASICON) structured phosphate framework compounds represent a very attractive class of materials for their use as Na-ion battery electrodes. A series of NASICON-structured NaxTi2(PO4)3 compounds corresponding to varying degrees of sodiation (x = 1–4) have been investigated using high-level hybrid density functional theory calculations using the Linear Combination of Atomic Orbitals and Gaussian-type basis set formalism together with hybrid B1WC and HSE06 exchange–correlation functionals. Using primitive cells of NaxTi2(PO4)3 compounds with different stoichiometry, sodium sublattice structure and titanium oxidation states are constructed and analyzed using group…
Metallic evolution of small magnesium clusters
2001
Structural and electronic properties of small magnesium clusters (N≤13) are studied using a first-principles simulation method in conjunction with the density functional theory and generalized gradient correction approximation for the exchange-correlation energy functional. It is observed that the onset of metallization of magnesium clusters is hard to assign since both the s-p hybridization and the energy gap between the valence and conduction bands do not evolve rapidly towards the known bulk properties. Instead these quantities show a slow and nonmonotonic evolution.
Optical and electronic properties of 2H−MoS2 under pressure: Revealing the spin-polarized nature of bulk electronic bands
2018
Monolayers of transition-metal dichalcogenide semiconductors present spin-valley locked electronic bands, a property with applications in valleytronics and spintronics that is usually believed to be absent in their centrosymmetric (as the bilayer or bulk) counterparts. Here we show that bulk $2\mathrm{H}\text{\ensuremath{-}}\mathrm{Mo}{\mathrm{S}}_{2}$ hides a spin-polarized nature of states determining its direct band gap, with the spin sequence of valence and conduction bands expected for its single layer. This relevant finding is attained by investigating the behavior of the binding energy of $A$ and $B$ excitons under high pressure, by means of absorption measurements and density-functi…
Role ofp-dands-dinteractions in the electronic structure and band gap of Zn1−xMxO (M=Cr, Mn, Fe, Co, Ni, and Cu): Photoelectron and optical spectrosc…
2012
We report an investigation on the effect of $p$-$d$ and $s$-$d$ interactions in the electronic structure, and especially in the band-gap value, of wurtzite wide-gap diluted magnetic semiconductors Zn${}_{1\ensuremath{-}x}$${M}_{x}$O ($M=\mathrm{Cr}$, Mn, Fe, Co, Ni, Cu). Thin films prepared by pulsed laser deposition are investigated by means of optical absorption at low-temperature and photoelectron spectroscopy. Pure wurzite phase is shown to be maintained for Co and Mn concentrations up to 25$%$ and for Cr up to 10$%$, while in the case of Fe, Ni, and Cu, other phases are present for concentrations higher than 5, 2, and 1$%$, respectively. The band gap of the Zn${}_{1\ensuremath{-}x}$${M…
Luminescent copper(i) complexes with bisphosphane and halogen-substituted 2,2′-bipyridine ligands
2018
Heteroleptic [Cu(P^P)(N^N)][PF6] complexes, where N^N is a halo-substituted 2,2'-bipyridine (bpy) and P^P is either bis(2-(diphenylphosphino)phenyl)ether (POP) or 4,5-bis(diphenylphosphino)-9,9- dimethylxanthene (xantphos) have been synthesized and investigated. To stabilize the tetrahedral geometry of the copper(I) complexes, the steric demands of the bpy ligands have been increased by introducing 6- or 6,6'-halo-substituents in 6,6'-dichloro-2,2'-bipyridine (6,6'-Cl2bpy), 6-bromo-2,2'- bipyridine (6-Brbpy) and 6,6'-dibromo-2,2'-bipyridine (6,6'-Br2bpy). The solid-state structures of [Cu(POP)(6,6'-Cl2bpy)][PF6], [Cu(xantphos)(6,6'-Cl2bpy)][PF6].CH2Cl2, [Cu(POP)(6-Brbpy)][PF6] and [Cu(xantp…
Solvation parameters of solutes: an attempt of improvements in characterization and determination
2008
We are presenting here an updated version of our predictive model of solvation parameters of solutes, based on a simplified molecular topology (J. Chem. Inf. Model, 2006, 46, 1723-1734). The learning experimental database of this model is presently larger than in our first version and includes more compounds with more than one functional group of the same type. This experimental database is also surer, in the sense that it only includes compounds in liquid state at room temperature, when the polarizability of a compound in solution is established via its refractive index in gas or crys- talline state. Indeed, we demonstrate in this paper, a bias in this case.
Functionalization of theranostic AGuIX® nanoparticles for PET/MRI/optical imaging
2019
International audience; A novel trifunctional imaging probe containing a chelator of radiometal for PET, a NIR heptamethine cyanine dye, and a bioconjugatable handle, has been grafted onto AGuIX® nanoparticles via a Michael addition reaction. The resulting functionalized nanoparticles have been fully characterized, radiolabelled with 64Cu, and evaluated in a mice TSA tumor model using multimodal (PET/MRI/optical) imaging.
Layered-Expanded Mesostructured Silicas: Generalized Synthesis and Functionalization
2018
Mesostructured layered silicas have been prepared through a surfactant-assisted procedure using neutral alkylamines as templates and starting from atrane complexes as hydrolytic inorganic precursors. By adjusting the synthetic parameters, this kinetically controlled reproducible one-pot method allows for obtaining both pure and functionalized (inorganic or organically) lamellar silica frameworks. These are easily deconstructed and built up again, which provides a simple way for expanding the interlamellar space. The materials present high dispersibility, which results in stable colloidal suspensions.