Search results for "Note"
showing 10 items of 10709 documents
Natural payload delivery of the doxorubicin anticancer drug from boron nitride oxide nanosheets
2019
International audience; We studied the behavior of doxorubicin (DOX; an anticancer drug) molecules loaded on a boron nitride oxide nanosheet (BNO-NS) using the density functional theory (DFT), time-dependent density functional theory (TDDFT), and molecular dynamic (MD) simulation methods. We found that DOX molecules in pi-pi or covalent interaction with BNO-NS preserve their optical properties in water. Moreover, the BNO-NS vector allowed stabilizing the DOX molecules on a cellular membrane contrary to isolated DOX that randomly moved in the solvent box without any interaction with the cell membrane. From these results, we conclude that hydrophilic BNO-NS represents a good candidate for DOX…
How amino and nitro substituents affect the aromaticity of benzene ring
2020
Abstract The effect of strongly electron-accepting and electron-donating substituents on the aromaticity of the benzene ring has been revealed based on experimental and computational data. It has been documented that the nitro group affects the π-electron structure of the ring in its benzene derivative ca. 2.8 times weaker than the amino group. However, their joint effects in the meta and para nitroaniline, compared to nitrobenzene, results in a decrease of the delocalization in the ring by a factor ca. 4.0 and 6.5, respectively.
Kondo Resonance in a Mesoscopic Ring Coupled to a Quantum Dot: Exact Results for the Aharonov-Bohm/Casher Effects
2000
We study the persistent currents induced by both the Aharonov-Bohm and Aharonov-Casher effects in a one-dimensional mesoscopic ring coupled to a side-branch quantum dot at Kondo resonance. For privileged values of the Aharonov-Bohm-Casher fluxes, the problem can be mapped onto an integrable model, exactly solvable by a Bethe ansatz. In the case of a pure magnetic Aharonov-Bohm flux, we find that the presence of the quantum dot has no effect on the persistent current. In contrast, the Kondo resonance interferes with the spin-dependent Aharonov-Casher effect to induce a current which, in the strong-coupling limit, is independent of the number of electrons in the ring.
Room-temperature spin-orbit torque in NiMnSb
2015
Materials that crystalize in diamond-related lattices, with Si and GaAs as their prime examples, are at the foundation of modern electronics. Simultaneously, the two atomic sites in the unit cell of these crystals form inversion partners which gives rise to relativistic non-equilibrium spin phenomena highly relevant for magnetic memories and other spintronic devices. When the inversion-partner sites are occupied by the same atomic species, electrical current can generate local spin polarization with the same magnitude and opposite sign on the two inversion-partner sites. In CuMnAs, which shares this specific crystal symmetry of the Si lattice, the effect led to the demonstration of electric…
Determination of Young’s modulus of Sb2S3 nanowires by in situ resonance and bending methods
2016
In this study we address the mechanical properties of Sb2S3 nanowires and determine their Young’s modulus using in situ electric-field-induced mechanical resonance and static bending tests on individual Sb2S3 nanowires with cross-sectional areas ranging from 1.1·104 nm2 to 7.8·104 nm2. Mutually orthogonal resonances are observed and their origin explained by asymmetric cross section of nanowires. The results obtained from the two methods are consistent and show that nanowires exhibit Young’s moduli comparable to the value for macroscopic material. An increasing trend of measured values of Young’s modulus is observed for smaller thickness samples.
Direct experimental observation of mesoscopic fluorous domains in fluorinated room temperature ionic liquids
2017
Fluorinated room temperature ionic liquids (FRTILs) represent a class of solvent media that are attracting great attention due to their IL-specific properties as well as features stemming from their fluorous nature. Medium-to-long fluorous tails constitute a well-defined apolar moiety in the otherwise polar environment. Similarly to the case of alkyl tails, such chains are expected to result in the formation of self-assembled fluorous domains. So far, however, no direct experimental observation has been made of the existence of such structural heterogeneities on the nm scale. We report here the first experimental evidence of the existence of mesoscopic spatial segregation of fluorinated dom…
Electrochemical properties of crystallized dilithium squarate: insight from dispersion-corrected density functional theory.
2012
International audience; The stacking parameters, lattice constants, and bond lengths of solvent-free dilithium squarate (Li(2)C(4)O(4)) crystals were investigated using density functional theory with and without dispersion corrections. The shortcoming of the GGA (PBE) calculation with respect to the dispersive forces appears in the form of an overestimation of the unit cell volume up to 5.8%. The original Grimme method for dispersion corrections has been tested together with modified versions of this scheme by changing the damping function. One of the modified dispersion-corrected DFT schemes, related to a rescaling of van der Waals radii, provides significant improvements for the descripti…
A very short uranium-uranium bond: The predicted metastable U22+
2005
Quantum chemical calculations, based on multiconfigurational wave functions and including relativistic effects, show that the U(2)2+ system has a large number of low-lying electronic states with S of 0 to 2 and Lambda ranging from zero to ten. These states share a very small bond length of about 2.30 A, compared to 2.43 A in neutral U2. The Coulomb explosion to 2 U+ lowers the energy by only 1.6 eV and is separated by a broad barrier.
The diffusion of carbon atoms inside carbon nanotubes
2008
We combine electron irradiation experiments in a transmission electron microscope with kinetic Monte Carlo simulations to determine the mobility of interstitial carbon atoms in single-walled carbon nanotubes. We measure the irradiation dose necessary to cut nanotubes repeatedly with a focused electron beam as a function of the separation between the cuts and at different temperatures. As the cutting speed is related to the migration of displaced carbon atoms trapped inside the tube and to their recombination with vacancies, we obtain information about the mobility of the trapped atoms and estimate their migration barrier to be about 0.25 eV. This is an experimental confirmation of the remar…
Imaging the local charge environment of nitrogen-vacancy centers in diamond
2018
Characterizing the local internal environment surrounding solid-state spin defects is crucial to harnessing them as nanoscale sensors of external fields. This is especially germane to the case of defect ensembles which can exhibit a complex interplay between interactions, internal fields and lattice strain. Working with the nitrogen-vacancy (NV) center in diamond, we demonstrate that local electric fields dominate the magnetic resonance behavior of NV ensembles at low magnetic field. We introduce a simple microscopic model that quantitatively captures the observed spectra for samples with NV concentrations spanning over two orders of magnitude. Motivated by this understanding, we propose an…