Structure and Electronic Properties of

Due to the spherical shape of the unsaturated carbon network the C-atoms are pyramidalized. This has several consequences. 

The deviation from planarity introduces a large amount of strain energy. Thermodynamically, Cgo is therefore considerably less stable than the planar graphite. The heat of formation of Cgo was determined experimentally by calorimetry to be 10.16 kcal/mol per C-atom compared to graphite as reference [21]. It was estimated by Haddon that the strain energy within Cgg makes up about 80% of its heat of formation [22]. 

The conjugated C-atoms of a fullerene respond to the deviation from planarity by rehybridization of the sp o and n orbitals, since pure p character of 7T orbitals is only possible in strictly planar situations [22]. 

Considering the Pauli principle it can be seen that 60 rr-electrons will completely fill angular momentum states up through f = 4, leaving 10 electrons in the =5 level which can accommodate a total of 22 electrons. For = 4 the filled 

Number of p-electrons for closed shell ground state configurations in icosahedral symmetry. Symmetries of all the levels of the 1 value corresponding to the HOMO the superscript on the symmetry label indicates the degeneracy of the level. 

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Knowing the energy distributions of electrons, (k), and the spatial distribution of electrons, p(r), is important in obtaining the structural and electronic properties of condensed matter systems. 

Wruck D A and Rubin M 1993 Structure and electronic properties of electrochromic NiO films J. Eiectrochem. See. 140 1097-104... 

Vogel D, Kruger P and Pollmann J 1997 Structural and electronic properties of group-ill nitrides Phys. Rev. B 55 12 836, and references therein... 

Massobrio C, Pasquarello A and Corso A D 1998 Structural and electronic properties of small Cu clusters using generalized-gradient approximations within density functional theory J. Chem. Phys. 109 6626... 

The structure-property relations of fullerenes, fullerene-derived solids, and carbon nanotubes are reviewed in the context of advanced technologies for carbon-hased materials. The synthesis, structure and electronic properties of fullerene solids are then considered, and modifications to their structure and properties through doping with various charge transfer agents are reviewed. Brief comments are included on potential applications of this unique family of new materials. 

Tliis interpretation is based only upon the structural and electronic properties of the pyridinium cations. Tire calculation of relative activation Ijarri-ers for the competing substitution reactions will give more reliable results —especially if solvent effects are included in the calculations. In order to assess the reliability of actual theoretical methods as applied to model sys-... 

K.M. Glassford and J.R. Chelikowsky, Structural and electronic properties of titanium dioxide, Phys. Rev. 

We shall first review the basic principles of VASP and than describe exemplary applications to alloys and compounds (a) the calculation of the elastic and dynamic properties of a metallic compound (CoSi2), (b) the surface reconstruction of a semiconducting compound (SiC), and (c) the calculation of the structural and electronic properties of K Sbi-j, Zintl-phases in the licpiid state. 

The structural and electronic properties of K-Sb Zintl phases in the crystalline and molten states... 

Structural and electronic properties of some poly molybdates reducible to molybdenum blues. R. I. Buckley and R. J. H. Clark, Coord. Chem. Rev., 1985, 65, 167 (104). 

D.G. Barton, M. Shtein, R.D. Wilson, S.L. Soled, and E. Iglesia, Structure and Electronic Properties of Solid Acids Based on Tungsten Oxide Nanostmctures, J. Phys. Chem. 103(4), 630-640 (1999). 

The structural and electronic properties of TiqHiq have been calculated and the structural data show significant differences to those obtained experimentally... 

In this contribution it is shown that local density functional (LDF) theory accurately predicts structural and electronic properties of metallic systems (such as W and its (001) surface) and covalently bonded systems (such as graphite and the ethylene and fluorine molecules). Furthermore, electron density related quantities such as the spin density compare excellently with experiment as illustrated for the di-phenyl-picryl-hydrazyl (DPPH) radical. Finally, the capabilities of this approach are demonstrated for the bonding of Cu and Ag on a Si(lll) surface as related to their catalytic activities. Thus, LDF theory provides a unified approach to the electronic structures of metals, covalendy bonded molecules, as well as semiconductor surfaces. 

Bonacic-Koutecky, V., Burda, J., Mitric, R., Ge, M., Zampella, G. and Fantucci, P. (2002) Density functional study of structural and electronic properties of bimetallic silver - gold clusters Comparison with pure gold and silver clusters./oumol of Chemical Physics, 117, 3120-3131. 

Wang, J., Wang, G. and Zhao, J. (2003) Structures and electronic properties of Cu2o, Ag2o. and Au2o clusters with density functional method. Chemical Physics Letters, 380, 716—720. 

Mukeijee S, Srinivasan S, SoriagaMP, McBreen J. 1995. Role of structural and electronic properties of Pt and Pt alloys on electrocatalysis of oxygen reduction. J Electrochem Soc 142 1409-1422. 

Quinone methide complexes were characterized by standard spectroscopic techniques. It is possible to elucidate the structural and electronic properties of the QM complexes and also to estimate the reactivity tendencies of the coordinated QM moiety based on IR, NMR, and X-ray diffraction spectroscopes. 

Margadonna S, Iwasa Y, Takenobu T, Prassides K (2004) Structural and Electronic Properties of Selected Fulleride Salts 109 127-164 Maseras F, see Ujaque G (2004) 112 117-149 Mattson WD, see Rice BM (2007) 125 153-194... 

It should be clear by the definition given so far that the carbene-analogous state is limited to molecular species. The oligomer of EX2 (EX2)n is, of course, much more stable than EX2 in every respect. It should nevertheless be noted that also the oxidation number does not change in going from the monomer to the polymer the chemical, structural, and electronic properties of these species are completely different. 

While the structural and electronic properties of the dianions are consistent with the indicated Nin-enedithiolate description, two and four formulations are conceivable for the monoanion and the neutral complex, respectively. For the latter, one is a ligand diradical whose spins are antiferromagnetically coupled, consistent with diamagnetism. Numerous members of the series have been isolated and/or generated in solution by chemical or electrochemical reactions. Because redox potentials are markedly dependent on the nature of the R substituent, certain members of a given series have not been isolated in substance. 

The late 1980s saw the introduction into electrochemistry of a major new technique, scanning tunnelling microscopy (STM), which allows real-space (atomic) imaging of the structural and electronic properties of both bare and adsorbate-covered surfaces. The technique had originally been exploited at the gas/so id interface, but it was later realised that it could be employed in liquids. As a result, it has rapidly found application in electrochemistry. 

Odom, T. W. Huang, J.-L. Kim, R Lieber, C. M. 1998. Atomic structure and electronic properties of single-walled carbon nanotubes. Nature 391 62-64. 

A related development for semiempirical QM/MM calculations is the connection atom , developed by Antes and Thiel, which is parameterized to reproduce the structural and electronic properties of a methyl group [46]. 

Here, we discuss in some detail the DFT implementation in our computer program, since only in the last few years DFT is becoming more familiar to the chemists community, as opposite to the physicists community, where it was used routinely for the last thirty years for obtaining structural and electronic properties of bulk solids and surfaces [19],... 

Ozensoy et al.127 also used PM-IRAS to study the CO adsorption behavior on Si02-supported Pd clusters. As mentioned above, these crystalline, ultrathin silica films possess the structural and electronic properties of the bulk analogues, but are thin enough to permit the use of vibrational and electronic spectroscopic techniques (and tunneling microscopy) without charging.39 40 As with the... 

Secondly, there is an indication that metal(III)-peroxo side-on complexes are in general in equilibrium with corresponding metal(II)-superoxo end-on species. The position of such equilibrium could depend on various factors as structural and electronic properties of the porphyrin ligand, coordination of an axial ligand trans to peroxide/superoxide, solvent medium, temperature and involvement of coordinated peroxide/superoxide in possible hydrogen bonding or electrostatic interactions. These are interesting questions which should be addressed in future studies. 

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