Search results for " clusters"
showing 10 items of 1091 documents
‘I don’t know the answer to that question’: a corpus-assisted discourse analysis of White House Press Briefings
2013
White House Press Briefings, daily meetings with the press held by the White House Press Secretary, are the main information conduit for the White House (Kumar 2007). They are considered a “political chess game” where the Press Secretary and the press face a “wrestling match” (Partington 2006: 16). Our analysis is carried out on a corpus comprising all the Press Briefings across three presidencies from Clinton to Obama. The additional mark-up includes information about individual speakers and their role, allowing us to compare different discourse strategies adopted by the participants in the briefings at different points in time. This leads us to determine the extent of the differences in t…
Theoretical study of the molecular structure and the stability of neutral and reduced tetracyanoethylene
2003
Abstract The molecular structure and the stability of neutral, anionic, and dianionic tetracyanoethylene (TCNE) have been studied with MP2, coupled-cluster (CC), and density functional theory (DFT) procedures. The optimized geometries are in agreement with the available experimental data, although significant deviations for the CN bond distance have been obtained at the MP2 level. The adiabatic electron affinity of TCNE calculated with the B3LYP method is overestimated by 0.32 eV. In the light of the CC results, the source of such an overestimation is suggested to lie on the theoretical approach, rather than on a too low experimental value.
Heterogeneous photo-assisted catalytic hydration/dehydration reactions based on Keggin and Wells-Dawson type heteropolytungstates
2021
Polyoxometalates (POMs) are a wide class of metal-oxygen clusters that can be applied in acid and oxidation catalysis, medicine, electrochemistry, materials design, or models for self-assembling nanoscale systems as long as green and cheap photocatalysts. Heteropolyacids (HPAs) are a POM subclass extensively used as homogeneous photocatalysts for the oxidation of organic substrates. Dispersing HPAs onto solid supports with a high surface area increases their specific surface area and hence (photo)catalytic activity. This chapter reports the use of selected HPAs, heteropolytungstates, immobilized on different supports as heterogeneous photocatalysts.
Certain doping concentrations caused half-metallic graphene
2017
This work is supported by National Natural Science Foundation of China (Grant No. 21173096).
The Gaia-ESO Survey: The origin and evolution of s-process elements
2018
Context. Several works have found an increase of the abundances of the s-process neutron-capture elements in the youngest Galactic stellar populations. These trends provide important constraints on stellar and Galactic evolution and they need to be confirmed with large and statistically significant samples of stars spanning wide age and distance intervals. Aims. We aim to trace the abundance patterns and the time evolution of five s-process elements - two belonging to the first peak, Y and Zr, and three belonging to the second peak, Ba, La, and Ce - using the Gaia-ESO IDR5 results for open clusters and disc stars. Methods. From the UVES spectra of cluster member stars, we determined the ave…
Three beta-decaying states in 128In and 130In resolved for the first time using Penning-trap techniques
2020
Isomeric states in 128In and 130In have been studied with the JYFLTRAP Penning trap at the IGISOL facility. By employing state-of-the-art ion manipulation techniques, three different beta-decaying states in 128In and 130In have been separated and their masses measured. JYFLTRAP was also used to select the ions of interest for identification at a post-trap decay spectroscopy station. A new beta-decaying high-spin isomer feeding the isomer in 128Sn has been discovered in 128In at 1797.6(20) keV. Shell-model calculations employing a CD-Bonn potential re-normalized with the perturbative G-matrix approach suggest this new isomer to be a 16⁺ spin-trap isomer. In 130In, the lowest-lying (10⁻) isom…
Electronic Structure
2015
Abstract This chapter discusses the origin of fermionic shell structure in confined quantum systems, its application to metal clusters and clusters that are stabilized by an organic ligand layer (the so-called monolayer-protected clusters, MPCs). It reviews briefly the so-called superatom concept which has become central in the MPC field in recent years. It also contains a rather extensive table listing most of the structurally known MPCs, where the metal core is of gold, silver, copper, aluminum, or other main-group elements.
Atomic and electronic structure of the corundum (0001) surface: comparison with surface spectroscopies
1997
Abstract The electronic structure and geometry of the Al-terminated corundum (0001) surface were studied using a slab model within the ab-initio Hartree-Fock technique. The distance between the top Al plane and the next O basal plane is found to be considerably reduced on relaxation (by 0.57 A, i.e. by 68% of the corresponding interlayer distance in the bulk). An interpretation of experimental photoelectron spectra (UPS He I) and metastable impact electron spectra (MIES) is given using the calculated total density of states of the slab and the projections to the atoms, atomic orbitals, and He 1s floating atomic orbital at different positions above the surface. Calculated projected densities…
Theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis-, and trans-1,2-difluoroethylenes.
2014
A theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis- and trans-1,2-difluoroethylenes is reported. The results obtained using density functional theory (DFT) combined with large basis sets and gauge-independent atomic orbital calculations were critically compared with experiment and conventional, higher level correlated electronic structure methods. Accurate structural, vibrational, and NMR parameters of difluoroethylenes were obtained using several density functionals combined with dedicated basis sets. B3LYP/6-311++G(3df,2pd) optimized structures of difluoroethylenes closely reproduced experimental geometries and earlier reported b…
Coupled-Cluster study of ‘no-pair’ bonding in the tetrahedral Cu4 cluster
2011
Abstract Ab initio Coupled-Cluster calculations with single and double excitations and perturbative correction to the triple, CCSD(T), have been carried out for the high-spin electronic state, ( 5 A 2 ) , of the copper cluster Cu 4 in its tetrahedral arrangement. Like alkali metals clusters, tetrahedral Cu 4 presents a bound quintet state, i.e., a situation where all the valence electrons are unpaired. This rather exotic wavefunction, also known as no-pair bonding state, is examined in detail. The influence of the basis set is also analyzed, as well as the importance of the core correlation and the effect of the basis-set superposition errors.