Electrons atomic structure and

There are many excellent books and reviews on the structure and reactions of secondary radical ions generated in radiolytic and photolytic reactions. Common topics include the means and kinetics of radical ion production, techniques for matrix stabilization, electronic and atomic structure, ion-molecule reactions, structural rearrangements, etc. On the other hand, the studies of primary radical ions, viz. solvent radical ions, have not been reviewed in a systematic fashion. In this chapter, we attempt to close this gap. To this end, we will concentrate on a few better-characterized systems. (There have been many scattered pulse radiolysis studies of organic solvents most of these studies are inconclusive as to the nature of the primary species.)... 

In this contribution, we will first provide an overview of the nature of the systems and phenomena and the modeling and computational challenge which they represent. In the following two sections we describe calculations of the electronic and atomic structure of the interface and of electron transfer at the interface. In each case we present some details of our own results involving copper-water interfaces and electron transfer from a copper ion in... 

Abstract. Nanopowders of nonstoichiometric tungsten oxides were synthesized by method of electric explosion of conductors (EEC). Their electronic and atomic structures were explored by XPS and TEM methods. It was determined that mean size of nanoparticles is d=10-35 nm, their composition corresponds to protonated nonstoichiometric hydrous tungsten oxide W02.9i (OH)o.o9, there is crystalline hydrate phase on the nanoparticles surface. After anneal a content of OH-groups on the surface of nonstoichiometric samples is higher than on the stoichiometric ones. High sensitivity of the hydrogen sensor based on WO2.9r(OH)0.09 at 293 K can be connected with forming of proton conductivity mechanism. 

Kuzubov A.A., Avramov P.V., Ovchinnikov S.G, Varganov S.A., ToMilin F.N. Electron and atomic structure of isomers of endo- and exoedral fullerene complexes with two lithium atoms. Fiz.Tv.Tela (in Russian) 2001 43 1721-1726. 

While more information pertaining to the electronic and atomic structures of the bare and silica-anchored bimetallic clusters is required - and DFT calculations and X-ray absorption spectroscopy studies are underway - it is striking that the performance of the small bimetallic clusters exceeds that of the pure Pd, the preferred catalyst in the industrial process [55]. Moreover, it is especially noteworthy that monometallic cluster catalysts exhibit such poor selectivity and activity, and that the presence of Sn as a stoichiometric component of the bimetallic clusters confers such a powerful influence on the minority (PGM) component. 

Both surface atoms and adsorbates must participate to form the surface chemical bond. In order to determine the nature of the bond, the heat of adsorption is measured as a function of the pertinent variables. These include trends across the periodic table, variations of bond energies with adsorbate size, molecular structure and coverage, and substrate structure. Changes in the electronic and atomic structure of the bonding partners are determined and compared with their electronic and atomic (or molecular) structure before they formed the surface bond. 

The dissipative term in the L-vN equation has been derived in several ways. Expressions for the dissipative superoperator p (t) can be derived from the dynamics of the s-region, and could therefore be constructed from information about the electronic and atomic structure of this region. Three models of current interest are based on dissipative potentials [14,25], dissipative rate operators [26-29], and a second-order perturbation theory [4,6,30,31,40] with a coupling of p- and s-regions of the bilinear form = We develop the PWT treatment in the following, in terms applicable to some of these approaches. 

In summary, the disorder in the bulk is generally assumed to be mainly associated with the random distribution of cations and cationic vacancies in spinels, concerning spinel-type sites (i.e., those typically occupied in spinels) and possibly also nonspinel-type sites. In addition, electronic and atomic structure calculations by Dyan et al. (179) have indicated that much disorder is found at the surface of y-Al203 when surface reconstruction is permitted within the model. 

All surface reactions involve a sequence of elementary steps that begins with the collision of the incident atoms or molecules with the surface. As the gas species approaches the surface it experiences an attractive potential whose range depends upon the electronic and atomic structures of the gas and surface atoms. A certain fraction of the incident gas molecules is trapped in this attractive potential well with a sticking probability given by the following ... 

We would expect the electronic and atomic structure of the complex at least near the transition metal ion not to be affected significantly by the solvent. Hence in analysing the nmr results we shall treat the solvent interaction as a perturbation where the dominant crystal field interaction will arise from the ligands. 

The titaniuin oxides are of considerable technological interest, so different theoretical studies of electronic and atomic structure and properties have been performed both for Ti02 [100,323,596,597] and Ti20s [598,599] crystals. We are not aware of the existence of the electronic-structure calculations of TiO. The available publications focus attention primarily on description of the band structure and phase stabihty of titanium oxides and restrict the discussion of the nature of chemical bonding in these compounds to an analysis of Mulhken atomic charges and overlap populations. 

The spin-polarized DPT FPLAPW and LCAO electronic and atomic-structure calculations [754] use the exchange-correlation PBE functional. 

The excitation of a molecule or cluster by an ultrashort laser pulse - as is shown for silver aggregates in Chap. 5 - induces time-dependent changes of their electronic and atomic structure. These changes can be nicely studied by real-time experiments inducing charge reversal processes (see the NeNePo scheme in Fig. 1.1). Very recently, several rather different theoretical approaches have been published or presented at conferences dealing with the relaxation mechanisms induced by ultrafast excitation processes. A brief summary of these theories is given here. 

D. Tomanek, S. Mukheijee, K.H. Bennemann, Simple theray fra the electronic and atomic-structure of small clusters. Phys. Rev. B 28(2), 665-673 (1983)... 

Many questions related to the electronic and atomic structures of oxide surfaces remain unanswered. For example, the respective roles of bond-breaking and structural distortions in the interpretation of surface densities of states and gaps are not well elucidated. Similarly, for complex crystal structures, it is difficult to relate the observations to models, since one does not know precisely the surface terminations. More systematic studies of stoichiometry in surface layers, and of the electronic and atomic features of polar surfaces are needed to better disentangle the origin of the deep surface states which may result either from dangling bonds or from structural and stoichiometric defects. Finally, the modification of correlation effects on oxide surfaces represents a completely virgin field for future investigations. 

Robertson J, O Reilly EP (1987) Electronic and atomic structure of amorphous carbon. Phys Rev B 35 2946-2957... 

J. A. Alonso. Electronic and atomic structure, and magnetism of transition-metal clusters. Chem. Rev. 100, 2000, 637-677. 

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