Solids and surfaces: a chemist's view of bonding in extended structures
The book begins with the language of crystal orbitals, band structures and densities of states. The tools for moving back from the highly delocalized orbitals of the solid are then built up in a transparent manner; they include decompositions of the densities of states and crystal orbital overlap populations. Using these tools, the book shapes a meeting ground between detailed quantum mechanical calculations and a chemical frontier orbital perspec- tive. Applications include a general picture of chemisorption, bond-breaking and making in the solid state, bonding in metals, the electronic structure of selected conducting and supercon- ducting structures, dissociation, migration and coupling on surfaces and the forces controlling deformation of extended systems.
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Bloch Functions k Band Structures
The Fermi Level
Setting Up a Surface Problem
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acceptor acetylene adsorbate antibonding combinations Avogadro's number band structure Bloch functions bonding and antibonding bottom Brillouin zone CaBe2Ge2 calculation chain of hydrogen Chem chemical chemisorbed chemisorption chemist clusters component consequence construction contributions COOP curve crystal field crystal orbital overlap degeneracy delocalized destabilized dimensional discrete molecules dispersive dissociation donor eclipsed electron count electron density electronegative Fermi level Figure four-electron fragment frontier orbital geometry H atoms happens important inorganic integration interaction diagram Jahn-Teller lattice layer ligand lone pair main group element metal atoms metal-metal bonding methyl Mn-Mn Mn-P molecular orbital molecule monolayer monomer nonbonding on-top orbital interactions overlap population oxidation Peierls distortion polyene polymer Pt-H Pt-Pt bond Pt(lll repulsion rutile schematically shown shows simple slab solid state chemistry space square planar stabilizing stack steric effects sublattice symmetry theoretical three-dimensional transition metal transition series unit cell z2 band