Search results for "Atomic units"
showing 10 items of 22 documents
Viewpoint: Atomic-Scale Design Protocols toward Energy, Electronic, Catalysis, and Sensing Applications
2019
Nanostructured materials are essential building blocks for the fabrication of new devices for energy harvesting/storage, sensing, catalysis, magnetic, and optoelectronic applications. However, because of the increase of technological needs, it is essential to identify new functional materials and improve the properties of existing ones. The objective of this Viewpoint is to examine the state of the art of atomic-scale simulative and experimental protocols aimed to the design of novel functional nanostructured materials, and to present new perspectives in the relative fields. This is the result of the debates of Symposium I "Atomic-scale design protocols towards energy, electronic, catalysis…
Anisotropic light-shift and magic-polarization of the intercombination line of Dysprosium atoms in a far-detuned dipole trap
2018
We characterize the anisotropic differential ac-Stark shift for the Dy $626$ nm intercombination transition, induced in a far-detuned $1070$ nm optical dipole trap, and observe the existence of a "magic polarization" for which the polarizabilities of the ground and excited states are equal. From our measurements we extract both the scalar and tensorial components of the dynamic dipole polarizability for the excited state, $\alpha_E^\text{s} = 188 (12)\,\alpha_\text{0}$ and $\alpha_E^\text{t} = 34 (12)\,\alpha_\text{0}$, respectively, where $\alpha_\text{0}$ is the atomic unit for the electric polarizability. We also provide a theoretical model allowing us to predict the excited state polari…
First principles simulations of 2D Cu superlattices on the MgO(0 0 1) surface
2004
AbstractFirst principles slab simulations of copper 2D superlattices of different densities on the perfect MgO(001) surface are performed using the DFT method as implemented into the CRYSTAL98 computer code. In order to clarify the nature of interfacial bonding, we consider regular 1/4, 1/2 and 1 monolayer (ML) coverages and compare results of our calculations with various experimental and theoretical data. Our general conclusion is that the physical adhesion associated with a Cu polarization and charge redistribution gives the predominant contribution to the bonding of the regular Cu 2D layer on the MgO(001) surface.
Electric properties of KTiOPO4and NaTiOPO4from temperature-dependent X-ray diffraction
1999
Single crystals of KTiOPO4(KTP) and NaTiOPO4(NaTP) show pronounced pyroelectric behaviour. In order to determine the origin of this property on an atomic scale, X-ray diffraction measurements have been carried out at several temperatures between 100 and 600 K. Modelling of the electron density and the evolution of the structure as a function of temperature has enabled the determination of values for the spontaneous polarization of the compounds and the pyroelectric coefficient of KTP, principally due to the alkaline-ion displacements with a value of 2.0 nC cm−2 K−1. Structure modifications, compared with NaTiOPO4, and the calculation of the electrostatic potential explain the anisotropic be…
A multi-technique, micrometer- to atomic-scale description of a synthetic analogue of chukanovite, Fe-2(CO3)(OH)(2)
2014
International audience; A synthetic analogue of chukanovite Fe-2(CO3)(OH)(2) is formed during experimental work on iron-clay interactions simulating the cooling of containers in radioactive waste repositories. Despite its small size and the mixture with other minerals it is undoubtedly identified by X-Ray Diffraction, Fourier Transform Infrared Spectroscopy, Scanning Electron Microscopy and Transmission Electron Microscopy. For the first time, the structural characterisation of a synthetic chukanovite is carried out thanks to the combination of Automated Diffraction Tomography and Precession Electron Diffraction. Refinement results and comparison with literature data show that the structure…
A Possible New Value for the Electron Mass from g-Factor Measurements on Hydrogen-Like Ions
2001
The mass of the electron in atomic units (m e) represents the largest error contribution in an experiment to determine the g-factor of the electron bound in hydrogen-like carbon. Recent progress in the calculation reduces the uncertainty of the theoretical value to such a low value that m e can be determined from a comparison of experimental and theoretical g-factors. The present preliminary value of the electron mass agrees with the accepted value but reduces the uncertainty by about a factor 2.
In-situ electron irradiation studies of metal-carbon nanostructures
2008
The properties and the behaviour of nanoparticles are subjects of highest current importance. Experiments on individual clusters are generally difficult but can be carried out by the techniques of modern in-situ electron microscopy. The electron beam can be used as a tool to induce structural changes on an almost atomic scale [1].
Probing the Atomic-Scale Structure of Monolayer-Protected Au38 Clusters
2010
Extended abstract of a paper presented at Microscopy and Microanalysis 2010 in Portland, Oregon, USA, August 1 – August 5, 2010.
Hot-Carrier Generation in Plasmonic Nanoparticles: The Importance of Atomic Structure
2020
Metal nanoparticles are attractive for plasmon-enhanced generation of hot carriers, which may be harnessed in photochemical reactions. In this work, we analyze the coherent femtosecond dynamics of photon absorption, plasmon formation, and subsequent hot-carrier generation through plasmon dephasing using first-principles simulations. We predict the energetic and spatial hot-carrier distributions in small metal nanoparticles and show that the distribution of hot electrons is very sensitive to the local structure. Our results show that surface sites exhibit enhanced hot-electron generation in comparison to the bulk of the nanoparticle. While the details of the distribution depend on particle s…
Revealing the correlation between real-space structure and chiral magnetic order at the atomic scale
2017
We image simultaneously the geometric, the electronic, and the magnetic structures of a buckled iron bilayer film that exhibits chiral magnetic order. We achieve this by combining spin-polarized scanning tunneling microscopy and magnetic exchange force microscopy (SPEX) to independently characterize the geometric as well as the electronic and magnetic structures of nonflat surfaces. This new SPEX imaging technique reveals the geometric height corrugation of the reconstruction lines resulting from strong strain relaxation in the bilayer, enabling the decomposition of the real-space from the electronic structure at the atomic level and the correlation with the resultant spin-spiral ground sta…