Electronic structure and chemical properties

V.I. Sokolov, I.V. Stankevich. Fullerenes - new allotropic forms of carbon structure, electron structure and chemical properties. // Success in chemistry, 1993, v.62, N°5, p.455-473. 

A great variety of oxides can be used as supports. These materials are chemically stable, but in some cases, interactions between the metallic particles and the support can occur. Thus, in the particular case of metal catalysts supported on some reducible oxides, the occurrence of so-called metal-support interaction effects has been reported. " " In order to minimize the metal-support interaction, stable oxides (not reducible), such as alumina or silica, are used. Moreover, the size-dependent electronic, structural, and chemical properties of metal nanoparticles on oxide supports are an important aspect of heterogeneous catalysis. " " ... 

This is the reason why it is expected that the electronic, structural and chemical properties of metal nanoparticles adsorbed on a support may depend strongly on the size of the particle and the nature of the support. It is nevertheless likely that these effects will occur mostly on very small particles. This is an important aspect of heterogeneous catalysis [76, 77]. 

The electronic structure and chemical properties of a Ni/Ce02 anode in a solid oxide fuel cell a DFT -F U study. ]. 

Kharlamov, A. I. (1986). Electronic structure and chemical properties of the surface of transition metal refractory metal-like compounds. Doctor of Science Thesis, Institute of Material Science, Kiev. 

As a crucially strategic resource, REs play a vital role in economic and social development. Over the past several decades, applications of REs have grown dramatically owing to their unique electronic structure and chemical properties. Meanwhile, the high value of these elements depends on the effective separation into high-purity compounds. Due to extremely similar electronic configurations, separation of individual REs is a daunting task. 

Harrison W A 1989 Electronic Structure and the Properties of Solids The Physics of the Chemical Bond (New York Dover)... 

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... 

Transactinides are now known to form volatile halides and oxyhalides as do their lighter homologues in respective chemical groups. These were the first gas-phase compounds studied experimentally. Therefore, there was widespread interest in their electronic structures and fundamental properties... 

The crystal structures adopted by the binary carbides and nitrides are similar to those found in noble metals. The resemblance is not coincidental, and has been explained using Engel-Brewer valence bond theory [5]. Briefly, the main group elements C and N increase the metal s effective s-p electron count, so that structures and chemical properties of the early transition metals resemble those of the Group 8 metals. This idea was first introduced by Levy and Boudart [6] who noted that tungsten carbide had platinum-like properties. 

Developments in experimental and computational science have shed light on phenomena in bioenvironments and condensed phases that pose significant challenges for theoretical models of solvation [27]. Tapia [22] raises the important distinction between solvation theory and solvent effects theory. Solvation theory is concerned with direct evaluation of solvation free energies this is extensively covered by recent reviews [16,17]. Solvent-effect theory concerns changes induced by the medium onto electronic structure and molecular properties of the solute. Solvent-effect theory is concerned with molecular properties of the solvated molecule relative to the properties in vacuo as such it focuses on chemical features suitable for studying systems at the microscopic level [23]. Extensive reviews of different computational methods are given in a book by Warshel [24]. 

Analysis of the total electron density distribution p(r) of a molecule is useful since p(r), contrary to MOs and wave functions, is an observable quantity that can be determined both experimentally and theoretically. As shown by Hohenberg and Kohn, the energy of a molecule in a non-degenerate ground state is a function of p(r). All physical and chemical properties of a molecule depend in some way on the electron density distribution. Accordingly, it is plausible that analysis of p(r) should lead to primary information of electronic structure and chemical bonding of 1. 

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