J. C. Boettger

THE ADSORPTION OF ACETYLENE ON NI(110) : AN EXPERIMENTAL AND THEORETICAL STUDY

The adsorption of acetylene on Ni(110) was investigated by temperature programmed desorption (TPD), low energy electron diffraction (LEED), angle resolved ultraviolet‐photoelectron spectroscopy (ARUPS), and near edge x‐ray absorption fine structure (NEXAFS) measurements, as well as by detailed model cluster calculations and slab model band structure calculations. By combining the experimental results and those of the cluster studies an orientation of the molecules is deduced with the C–C axis parallel to the surface and preferentially aligned along the substrate troughs ([110] azimuth) as well as with a highly coordinated adsorption site in the substrate troughs. A detailed analysis of the photoemission spectrum is given. The proposed adsorption geometry is corroborated by band structure calculations for various alternative sites and orientations that are shown to be very sensitive to the azimuthal orientation of the adsorbed molecules.

All-electron LCGTO calculations for uranium dioxide

The linear combinations of Gaussian-type orbitals–fitting function (LCGTO-FF) technique is used to study the zero-pressure properties of crystalline uranium dioxide, a prototypical heavy element bearing Mott–Hubbard insulator. The effects of several common approximations are examined: (1) scalar vs. full relativity; (2) paramagnetic vs. spin polarized; and (3) local density approximation (LDA) vs. generalized-gradient approximation (GGA). UO2 is incorrectly predicted to be a metal for all approximations considered here, as expected for a Mott–Hubbard insulator. The lattice constant and bulk modulus obtained using the highest level approximations are, however, in excellent agreement with experiment. This suggests that the strong correlation effects that are generally believed to produce the observed band gap do not have a significant impact on the binding properties of UO2, contrary to the results of recent LDA+U calculations.

First-principles electronic structure study of the quantum size effects in (111) films of δ -plutonium

First principles linear combinations of Gaussian-type orbitals-fitting function (LCGTO-FF) electronic structure calculations are used to study thickness dependencies in the surface energies and work functions of ultrathin (111) films of fcc

On the adsorption site of ethylene at the Ni(110) surface : a combined experimental and theoretical study involving the unoccupied band structure

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Relativistic effects on the structural phase stability of molybdenum

, up to five layers thick. The calculations are carried out at both the scalar- and fully-relativistic (with and without spin-orbit coupling) levels of approximation. The surface energy is shown to be rapidly convergent, while the work function exhibits a strong quantum size effect for all thicknesses considered. The surface energy and work function of the semi-infinite solid are predicted to be

A local density functional investigation of the clean and the hydrogen covered Li(001) surface

1.12\phantom{\rule{0.3em}{0ex}}\mathrm{J}∕{\mathrm{m}}^{2}

Inclusion of relativistic effects in Gaussian-basis density functional calculations for extended systems☆

and

Global equation of state for copper

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Tabular equation of state for gold

, respectively, for the fully-relativistic case. These results are in substantial disagreement with results from previous electronic structure calculations. The present predictions are in fair agreement with the most recent experimental data for polycrystalline

High‐Pressure Debye‐Waller and Grüneisen Parameters of Gold and Copper

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