Accession Number : ADA182547

Title :   A Chemical and Theoretical Way to Look at Bonding on Surfaces.

Descriptive Note : Technical rept.,

Corporate Author : CORNELL UNIV ITHACA NY LAB OF ATOMIC AND SOLID STATE PHYSICS

Personal Author(s) : Hoffmann,Roald

PDF Url : ADA182547

Report Date : Jul 1987

Pagination or Media Count : 64

Abstract : An account is given of a theoretical approach to surface structure and reactivity that is within the framework of solid state theory, yet strives for chemical ways of interpretation. One begins then from highly delocalized band structures, but introduces interpretational tools (density of states decompositions, crystal orbital overlap populations) that allow a tracing of local, chemical acts. It is quite feasible to construct interaction diagrams for surfaces, and to make frontier orbital arguments, just as for molecules. There are some interesting ways in which the surface-adsorbate interaction differs from simple molecular binding - in particular, in the way that two-orbital four- and zero-electron interactions can turn into bonding. The surface and bulk acting as a reservoir of electrons or holes at the Fermi level are import in this context. Chemisorption emerges as a compromise in a continuum of bonding whose extremes are dissociative adsorption and surface reconstruction.

Descriptors :   *BONDING, *SURFACES, ADSORBATES, ADSORPTION, CHEMICALS, CHEMISORPTION, CRYSTALS, DIAGRAMS, DISSOCIATION, ELECTRONS, FERMI SURFACES, INTERACTIONS, METHODOLOGY, MOLECULAR STRUCTURE, MOLECULES, ORBITS, OVERLAP, POPULATION, REACTIVITIES, RESERVOIRS, SOLID STATE PHYSICS, THEORY

Subject Categories : Physical Chemistry

Distribution Statement : APPROVED FOR PUBLIC RELEASE