Metal surfaces, electronic structure

We have developed a theory that allows to determine the effective cluster interactions for surfaces of disordered alloys. It is based on the selfconsistent electronic structure of surfaces and includes the charge redistribution at the metal/vacuum interface. It can yield effective cluster interactions for any concentration profile and permits to determine the surface concentration profile from first principles in a selfconsistent manner, by... 

Another way to monitor the expected changes in the metal electronic structure is to look at the adsorbed molecules, which are sensitive in their properties to the changes in the electronic structure of surface metal atoms. Such a molecule is CO and the frequency of the CO stretch vibrations ( v(CO)) is a sensitive detector of the direct- and back-donation upon adsorption of CO. It has been reported, that v(CO) decreases for the VIII group metal by alloying of Pd with Ag (22), Ni with Cu (23), but also when mixing Ni with Co (24). This has been first explained (25) as an indication for an increased backdonation due to an assumed electron shift Cu Pt,... 

Sphalerite, which is also known as Blende, is an important mineral of zinc. Most natural sphalerite contains iron more or less in lattice with the amount depending on the chemical environment and temperature (Lusk et al., 1993). High iron sphalerite is called marmatite. The studies of the electronic structure and surface properties of ZnS and transition metal doped ZnS are of interest from both a fundamental and practical perspective. As discussed in Chapter 6, sphalerite has... 

From the perspective of this symposium, analysis of the atomic dynamics and electronic structure of surfaces constitutes an even more exotic topic than surface atomic geometry. In both cases attention has been focused on a small number of model systems, e.g., single crystal transition metal and semiconductor surfaces, using rather specialized experimental facilities. General reviews have appeared for both atomic surface dynamics (21) and spectroscopic measurements of the electronic structure of single-crystal surfaces (, 22). An important emerging trend in the latter area is the use of synchrotron radiation for studying surface electronic structure via photoemission spectroscopy ( 23) Moreover, the use of the very intense synchrotron radiation sources also will enable major improvements in the application of core-level photoemission for surface chemical analysis (13). 

M.R. Norman and D.D. Koelling, Electronic structure, Fermi surfaces, and superconductivity in f electron metals 1... 

FTIR spectroscopy on CO adsorption and XPS show that the second metal (Au, Pt, or Zn) acts as a modifier for Pd, changing both its electronic structure and surface geometry. 

Figure 9.3 The role of ROS in the possible mechanisms by which nanomaterials interact with biological systems. ROS generation is associated with all the four aspects of the mechanisms, in which examples illustrate the importance of material composition, electronic structure, bonded surface species (e.g., metal-containing), surface coatings (active or passive), and solubility, including the contribution of surface species and coatings and interactions with other environmental factors (e.g., UV activation).

K. Jacobi Electronic Structure of Surfaces Metals, Landolt-Bbrnstein, New Series 111/24, ed. by 2.33 Q. Chiarotti (Springer, Berlin, Heidelberg 1994) p.29... 

A review of the applications of the pseudopotential method and total energy techniques to the electronic and structural properties of solids is presented. With this approach, it has recently become possible to determine with accuracy crystal structures, lattice constants, bulk moduli, shear moduli, cohesive energies, phonon spectra, solid-solid phase transformations, and other static and dynamical properties of solids. The only inputs to these calculations, which are performed either with plane wave or LCAO bases, are the atomic numbers and masses of the constituent atoms. Calculations have also been carried out to study the atomic and electronic structure of surfaces, chemisorption systems, and interfaces. Results for several selected systems including the covalent semiconductors and insulators and the transition metals are discussed. The review is not exhaustive but focuses on specific prototype systems to illustrate recent progress. 

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