Solids and Surfaces: A Chemists View of Bonding in Extended Structures

This unique book shows how chemistry and physics come together in the solid state and on surfaces. Using a lively, graphic, descriptive approach, it teaches chemists the language that is necessary to understand the electronic structure of extended systems. And, at the same time, it demonstrates how a chemical, frontier–orbital, approach to solid state and surface bonding and reactivity may be constructed.
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.

Spis treści:
Preface
Introduction
Orbitals and Bands in One Dimension
Bloch Functions, k, Band Structures
Band Width
See How they Run
An Eclipsed Stack of Pt(II) Square Planar Complexes
The Fermi Level
More Dimensions, At Least Two
Setting Up a Surface Problem
Density of States
Where Are The Electrons?
The Detective Work of Tracing Molecule–Surface Interactions: Decomposition of the DOS
Where Are the Bonds?
A Solid State Sample Problem: ThCr—2Si—2 Structure
The Frontier Orbital Perspective
Orbital Interaction on a Surface
A Case Study: CO on Ni(100)
Barriers to Chemisorption
Chemisorption Is a Compromise
Frontiers Orbitals in Three–Dimensional Extended Structures
More Than O ne Electronic Unit in the Unit Cell, Folding Bands
Making Bonds in a Crystal
The Peierls Distortion
A Brief Excursion into the Third Dimension
Qualitative Reasoning About Orbital Interactions on Surfaces
The Fermi Level Matters
Another Methodology and Some Credits
What′s New in the Solid
References
Index