Search results for " Clusters"
showing 10 items of 1091 documents
MS-CASPT2 analysis of the UV thermochromism of octamethyltrisilane
2006
We interpret the reversal of the direction of the thermochromic shift of the first absorption band of peralkylated oligosilanes as the silicon chain is extended, based on multistate complete active space second-order perturbation theory (MS-CASPT2) calculations for octamethyltrisilane, Si3Me8. The observed shift is attributed to the effect of b1 distortions from ground state equilibrium geometry on vertical excited state energies and intensities. A generally contracted basis set of atomic natural orbitals (ANOs) at a ground state geometry optimized in the second-order Moller–Plesset perturbation theory (MP2) approximation with Dunning's correlation consistent triple-zeta basis set (cc-pVTZ)…
Structural and dynamical properties of sodium silicate melts: An investigation by molecular dynamics computer simulation
2001
We present the results of large scale computer simulations in which we investigate the static and dynamic properties of sodium disilicate and sodium trisilicate melts. We study in detail the static properties of these systems, namely the coordination numbers, the temperature dependence of the Q^(n) species and the static structure factor, and compare them with experiments. We show that the structure is described by a partially destroyed tetrahedral SiO_4 network and the homogeneously distributed sodium atoms which are surrounded on average by 16 silicon and other sodium atoms as nearest neighbors. We compare the diffusion of the ions in the sodium silicate systems with that in pure silica a…
Theory of the growth mode for a thin metallic film on an insulating substrate
2002
We have developed a novel theory predicting the growth mode of a thin metallic film on an insulating substrate. This combines ab initio electronic structure calculations for several ordered metal/insulator interfaces (varying both coverage and substrate lattice constant), with a thermodynamic approach based on microscopic calculations. We illustrate this approach for Ag film deposited on MgO(0 0 1) substrate. Ab initio calculations predict high mobility of adsorbed silver atoms on the perfect magnesia surface even at low temperatures. Our theoretical analysis clearly demonstrates that the growth of metallic islands is predominant at the initial stage of silver deposition, which agrees with …
Plasmonic Focusing Reduces Ensemble Linewidth of Silver-Coated Gold Nanorods
2008
Silver coating gold nanorods reduces the ensemble plasmon line width by changing the relation connecting particle shape and plasmon resonance wavelength. This change, we term "plasmonic focusing", leads to less variation of resonance wavelengths for the same particle size distribution. We also find smaller single particle linewidth comparing resonances at the same wavelength but show that this does not contribute to the ensemble linewidth narrowing.
A Simple Entropic-Driving Separation Procedure of Low-Size Silver Clusters, Through Interaction with DNA
2021
Abstract Synthesis and purification of metal clusters without strong binding agents by wet chemical methods are very attractive for their potential applications in many research areas. However, especially challenging is the separation of uncharged clusters with only a few number of atoms, which renders the usual techniques very difficult to apply. Herein, we report the first efficient separation of Ag2 and Ag3 clusters using the different entropic driving forces when such clusters interact with DNA, into which Ag3 selectively intercalates. After sequential dialysis of the samples and denaturalizing the DNA‐Ag3 complex, pure Ag2 can be found in the dialysate after extensive dialysis. Free Ag…
Classifying Regions for European Development Funding
2010
Structural and cohesion funds play a prominent role in European Union regional policy, which aims to reduce gaps in development between regions and disparities in well-being between European citizens. The regions and areas eligible for funding — 308,000 million during the 2007—13 period — are chosen according to regional GDP per inhabitant as the variable of reference. Despite the great importance of this indicator, the complex socioeconomic reality of regions cannot be fully explained by means of a single variable. Hence, using the large number of variables on economic, political, cultural and demographic characteristics available at regional level, this article groups European regions in…
Studies of CoxMg1-xO Solid Solutions Using Laboratory EXAFS-Spectrometer
1993
Studies of the local electronic structure and the short-range order in solid solutions Co x Mg1-x O with x equal from 0.02 to 1.00 have been carried out on the Co K-edge X-ray absorption spectra measured using the laboratory EXAFS-spectrometer. A non-monotonous change of the Co-O distance in the first coordination shell with the bent at x=0.5 has been established. The second coordination shell of cobalt has been formed by cobalt and magnesium atoms with a distribution close to statistical.
Adsorbates on thin iron(100) films
1995
The electronic and magnetic properties of different kinds of adsorbates on thin magnetized Fe(100) films have been investigated by means of spin resolving photoelectron spectroscopy. The study has been carried out with atomically physisorbed xenon, the molecule carbon monoxide, and metallic gold. The spin splitting of the Xe 5p signal can be explained by magnetic interactions with the final ionic hole state. By spin analysis, it could be shown that at room temperature for low exposures the adsorption of CO is dissociative and with increasing exposure additionally molecular. The Au related features for the monolayer show different line shapes in both spin channels but no splittings due to an…
Certain doping concentrations caused half-metallic graphene
2017
This work is supported by National Natural Science Foundation of China (Grant No. 21173096).
Binding Sites, Vibrations and Spin-Lattice Relaxation Times in Europium(II)-Based Metallofullerene Spin Qubits.
2021
Abstract To design molecular spin qubits with enhanced quantum coherence, a control of the coupling between the local vibrations and the spin states is crucial, which could be realized in principle by engineering molecular structures via coordination chemistry. To this end, understanding the underlying structural factors that govern the spin relaxation is a central topic. Here, we report the investigation of the spin dynamics in a series of chemically designed europium(II)‐based endohedral metallofullerenes (EMFs). By introducing a unique structural difference, i. e. metal‐cage binding site, while keeping other molecular parameters constant between different complexes, these manifest the ke…