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Crystal Orbital Schemes for Solids

Ľ. Benco

Institute of Inorganic Chemistry, Slovak Academy of Sciences, SK-842 36 Bratislava

 

Abstract: The crystal orbital (GO) scheme is demonstrated for vanadium carbide and vanadium nitride. The scheme shows in simple terms orbital interactions, bonding properties of states, and covalency/ionicity relations. In contrast with traditional representations, such as total DOS, band structure, and partial DOS, the CO scheme indicates the ''chemical'' information, and therefore stands for the chemical representation of the electronic structure of solid compounds. Examples are followed by the instruction how the CO scheme is constructed.Solid silicon is shown as an example with rather complex 2:2 pattern of the bonding. The CO scheme shows that hybridization is an obsolete concept conflicting with the real shape of the DOS spectrum. No intraatomic hybridization of AOs occurs as previously expected. There is only slight interatomic mixing of s and p orbitals producing states with increased ionicity.The CO scheme represents a new concept of the presentation of chemical bonding in solids. Applications to vanadium carbide, vanadium nitride, and silicon demonstrate that the scheme displays many features and relations useful on our way to the global understanding of the bonding.

Full paper in Portable Document Format: 513a129.pdf

 

Chemical Papers 51 (3) 129–133 (1997)

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