Search results for "ELECTRONIC STRUCTURE"
showing 10 items of 722 documents
Topological magneto-optical effects and their quantization in noncoplanar antiferromagnets
2018
Reflecting the fundamental interactions of polarized light with magnetic matter, magneto-optical effects are well known since more than a century. The emergence of these phenomena is commonly attributed to the interplay between exchange splitting and spin-orbit coupling in the electronic structure of magnets. Using theoretical arguments, we demonstrate that topological magneto-optical effects can arise in noncoplanar antiferromagnets due to the finite scalar spin chirality, without any reference to exchange splitting or spin-orbit coupling. We propose spectral integrals of certain magneto-optical quantities that uncover the unique topological nature of the discovered effect. We also find th…
Structure and diffusion of oxygen and silicon interstitials in silicon
1999
Abstract Ab initio quantum chemical simulation of silicon interstitials and oxygen-related defects Oi, V–O2, and V–O4 in oxygen-containing silicon was performed using the embedded molecular cluster model. The defect geometry and electronic structure were studied. The migration activation energy for Oi defect was estimated as 2.73 eV at the atmospheric pressure, and 2.70, 2.68, and 1.92 eV for the lattice compressed by 0.25, 0.37, or 5.0 per cent, respectively. The activation energy of silicon interstitial is not changing with pressure. The molecular cluster used to simulate V–O4 defect with C2v symmetry was shown to have only slight deviation from D2d at atmospheric pressure, a strong devia…
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 …
Atomic and electronic structure of gold clusters: understanding flakes, cages and superatoms from simple concepts.
2008
Atomic structure and electronic structure are intimately interrelated properties of nanoclusters and nanoparticles, defining their stability, electronic, optical and chemical properties, in other words, their usability as potential components for nanoscale devices. This tutorial review attempts to describe the development in understanding the structures of bare and ligand-protected gold clusters over the past decade, based on selected density-functional-theory calculations. This review should be of interest both to newcomers in the field and to an interdisciplinary community of researchers working in synthesis, characterization and utilization of ligand-protected gold clusters.
Design of carborane molecular architectures with electronic structure computations: From endohedral and polyradical systems to multidimensional netwo…
2009
11 pags, 6 figs. -- 19th International Conference on Physical Organic Chemistry (ICPOC-19) 13–18 July 2008, Santiago de Compostela, Spain
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.
Synthesis, electrochemical and theoretical studies of the Au(i)-Cu(i) heterometallic clusters bearing ferrocenyl groups
2009
Treatment of the polymeric alkynyl compounds (AuC2R)n (R = Fc, C6H4Fc; Fc = ferrocenyl) with the diphosphine PPh2C6H4PPh2 gave complexes (RC2Au)PPh2C6H4PPh2(AuC2R) (1, R = Fc; 2, R = C6H4Fc) with end-capped ferrocenyl groups. The reactions of 1 or 2 with Cu(NCMe)4PF6 result in formation of the heterotrimetallic aggregates [{Au3Cu2(C2R)6}Au3(PPh2C6H4PPh2)3](PF6)2 (3, R = Fc; 4, R = C6H4Fc), which consist of the alkynyl clusters [Au3Cu2(C2R)6]−“wrapped” by the cationic [Au3(PPh2C6H4PPh2)3]3+“belt”. The novel compounds were characterized by NMR spectroscopy and ESI-MS measurements. The solid state structure of 3 is reported. Electrochemical properties of the complexes 1–4 have been studied. Th…
Shell structure and level spacing distribution in metallic clusters
1993
The lattice gas Monte Carlo and tight binding method is used to study the electronic shell structure in large metallic clusters. The average density of states of a large ensemble of deformed clusters shows the same shell structure as the most spherical geometry. The level spacing distribution at the Fermi level is a Wigner distribution.
Very Long-Distance Magnetic Coupling in a Dicopper(II) Metallacyclophane with Extended π-Conjugated Diphenylethyne Bridges
2011
Self-assembly of the rigid rodlike ligand N,N'-4,4'-diphenylethynebis(oxamate) (dpeba) and Cu(2+) ions affords a novel dinuclear copper(II) metallacyclophane (nBu(4)N)(4)[Cu(2)(dpeba)(2)]·4MeOH·2Et(2)O (1) featuring a very long intermetallic distance (r = 15.0 Å). Magnetic susceptibility measurements for 1 reveal a moderately weak but nonnegligible intramolecular antiferromagnetic coupling between the two metal centers across the double para-substituted diphenylethynediamidate bridge (J = -3.9 cm(-1); H = -JS(1)S(2), where S(1) = S(2) = S(Cu) = (1)/(2)). Density functional electronic structure calculations on 1 support the occurrence of a spin polarization mechanism.
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…