Search results for "ELECTRONIC STRUCTURE"
showing 10 items of 722 documents
Atomistic Modeling of a New Storage
2008
It was observed that Me/Li2O and Me/LiF nanocomposites (Me is a metal that does not alloy with lithium) are able to exhibit an extra Li storage typically beyond the uptake of stoichiometric Li in the potential window 1.2 0.02 V, with pseudo-capacitive behavior and high-rate performance. Among the composites, the Ru/Li2O exhibits a high extra Li storage at this low potential. Moreover, the Li2O matrix allows one a higher storage in contact with transition metal than the LiF matrix [1,2]. To clarify the mechanism of the Li interfacial storage anomaly, we have performed comparative first principles calculations on the atomic and electronic structure of polar Ti/Li2O(111) and nonpolar Cu/LiF(00…
Cluster-model density functional study of a W–Cu(100) STM junction
1999
Abstract In this article, we investigate the electronic properties of different clusters modelling a tungsten tip, the Cu(1 0 0) surface and interacting W–Cu(1 0 0) systems in STM configuration. Electronic structure calculations are carried out within the LDA approximation of the Density Functional Theory (DFT). Both integrated (densities of states) and local properties (electronic density and electrostatic potential) are considered. The study is performed for top and hollow surface sites and two different tip–sample separations.
Quantum chemical simulation of excited states of chlorophylls, bacteriochlorophylls and their complexes
2006
The present review describes the use of quantum chemical methods in estimation of structures and electronic transition energies of photosynthetic pigments in vacuum, in solution and imbedded in proteins. Monomeric Mg-porphyrins, chlorophylls and bacteriochlorophylls and their solvent 1:1 and 1:2 complexes were studied. Calculations were performed for Mg-porphyrin, Mg-chlorin, Mg-bacteriochlorin, mesochlorophyll a, chlorophylls a, b, c(1), c(2), c(3), d and bacteriochlorophylls a, b, c, d, e, f, g, h, plus several homologues. Geometries were optimised with PM3, PM3/CISD, PM5, ab initio HF (6-31G*/6-311G**) and density functional B3LYP (6-31G*/6-311G**) methods. Spectroscopic transition energ…
Pairing energy effects in cyanide complexes of CpCrIII
1999
International audience; The steric and electronic factors responsible for the reactivity differences between CN and Cl complexes of CpCrIII were examined by DFT/B3LYP computational techniques. The energy difference between quadruplet and doublet [CpCr(CN)2(PH3)], ΔED–Q, was calculated to be 21.2 kcal mol−1 with the LanL2DZ basis set. Although the high-spin configuration is still the ground state for the cyanide complex, the energy gap is 8.7 kcal mol−1 less than that found for the corresponding chloride species. The difference between quadruplet [CpCr(CN)2(PH3)] and doublet [CpCr(CN)2(PH3)2] less free PH3, ΔECr–P, is also smaller than for the Cl system. The components of ΔECr–P for CN and C…
Circular dichroism in angular resolved photoemission from pure and Rb-doped C60 and C22H14 layers on platinum and tungsten
1997
Abstract Polycrystalline C60 and Pentacene films grown on W(110) and Pt(111) have been studied in valence band photoemission using circularly polarised synchrotron radiation from BESSY with special emphasis on circular dichroism in photoemission. For thin films of C60, dichroic asymmetries of about 10% occur independent of the temperature and the substrate hinting that the rotation of the topmost layer is hindered even at room temperature. For Pentacene we found asymmetries up to 50% in the region of the σ-electrons. Moreover, we found for this molecule a dichroic asymmetry in normal emission, that is a forbidden geometry. This hints on adsorption with the molecules perpendicularly oriented…
Dichroism in angular resolved VUV-photoemission from the (0001) surfaces of thin Gd and Nd films epitaxially grown on W(110)
1999
We present investigations of the electronic and magnetic structure of the Rare Earth valence states. In particular, we have examined ultra thin films (≤ 10 ML) of the rare earth metals gadolinium and neodymium epitaxially grown on tungsten (110). Various experiments on dichroism in angular resolved photoemission have been performed using circularly as well as linearly polarised light in the VUV-range with photon energies below 40 eV. A special emphasis was placed on the investigation of the surface state, which was observed for both Gd and Nd. A very small magnetic splitting of about 25 meV was observed for the surface state of ferromagnetic Gd. A magnetic ordering of a Nd-monolayer on a re…
Conduction band polarization in some CMR materials
2000
First principles electronic structure calculations reveal certain important common features in the conduction band polarization of many of the newly examined colossal magnetoresistance (CMR) materials. Most CMR compounds seem to possess a localized, magnetic band slightly below the Fermi energy. This localized band transfers polarization to a relatively broad conduction band. The nature of the two bands in different systems can be quite distinct. In the perovskite-derived manganese oxides, the magnetic band is derived from $Mn t_{2g}$ states while the conduction band is derived from Mn e states. In the chalcospinel $Fe_{^0.^5}$ $Cu_{^0.^5}$ $Cr_{2}$$ S_{4}$ , the $Crt_{2g}$ states which are…
Theoretical studies of isomers of C 3 H 2 using a multiconfigurational approach
2000
The C3H2 isomers are important molecules in interstellar space. An understanding of their electronic structure can contribute significantly to the interpretation of interstellar spectra. In a theoretical study of the C3H2 isomers a multiconfigurational treatment is of interest because many of the isomers are carbenes or diradicals. We present such an investigation of all possible C3H2 isomers. The most important features of their electronic and vibrational spectra are calculated. Earlier theoretical studies are reviewed and it is shown that the present study yields the same order of stability for the singlet and triplet states as most previous studies.
The integral‐direct coupled cluster singles and doubles model
1996
An efficient and highly vectorized implementation of the coupled cluster singles and doubles (CCSD) model using a direct atomic integral technique is presented. The minimal number of n6processes has been implemented for the most time consuming terms and point group symmetry is used to further reduce operation counts and memory requirements. The significantly increased application range of the CCSD method is illustrated with sample calculations on several systems with more than 500 basis functions. Furthermore, we present the basic trends of an open ended algorithm and discuss the use of integral prescreening. © 1996 American Institute of Physics.
The Ground State Electronic Energy of Benzene.
2020
We report on the findings of a blind challenge devoted to determining the frozen-core, full configuration interaction (FCI) ground state energy of the benzene molecule in a standard correlation-consistent basis set of double-$\zeta$ quality. As a broad international endeavour, our suite of wave function-based correlation methods collectively represents a diverse view of the high-accuracy repertoire offered by modern electronic structure theory. In our assessment, the evaluated high-level methods are all found to qualitatively agree on a final correlation energy, with most methods yielding an estimate of the FCI value around $-863$ m$E_{\text{H}}$. However, we find the root-mean-square devia…