Chemical Bonding in Solids. On the Generalization of the Concept of Bond Order and Valence for Infinite Periodical Structures

0028766 - UCHP-M 20050220 RIV DE eng J - Journal Article
Ponec, Robert
Chemical Bonding in Solids. On the Generalization of the Concept of Bond Order and Valence for Infinite Periodical Structures.
[Chemická vazba v pevných látkách. O zobecnění pojmu řádu vazby a valence pro nekonečné periodické struktury.]
Theoretical Chemistry Accounts. Roč. 114, 1-3 (2005), s. 208-212. ISSN 1432-881X. E-ISSN 1432-2234
R&D Projects: GA AV ČR(CZ) IAA4072403
Institutional research plan: CEZ:AV0Z4072921
Keywords : bonding in solids * bond order * valence
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.179, year: 2005

A simple model allowing the description and the visualization of the bonding in solids in terms of classical chemical concepts of bond order and valence was proposed. The model is based on the straightforward generalization of the Wiberg indices, which are known to mimic the pattern of bonding interactions in ordinary isolated molecules, to infinite periodical structures. The picture of bonding based on the applications of this model to idealized 1D, 2D and 3D lattices is remarkably reminiscent of the model proposed a long time ago by Pauling to describe the nature of the metallic bonding. It implies that in addition to small fraction of valence electrons involved in the covalent bonding with the nearest neighbors, the majority have the character of “mobile” electrons, which are responsible for the build-up of metallic properties in the studied solids. Dedicated to 65th anniversary of professor K.Jug.

Byl navržen nový jednoduchý model, umožňující popis a visualizaci vazebného uspořádání v pevních látkách v termínech klasických chemických pojmů řádu vazby a vaznosti. Aplikace tohoto modelu na popis vazebného uspořádání v idealizovaných 1D, 2D a 3D krystalických strukturách objasňuje povahu tzv. kovové vazby která je spojena s existencí mobilních elektronů odpovědných za elektrickou vodivost.
Permanent Link: http://hdl.handle.net/11104/0118677