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.
Tabela de Conteúdo
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: Th Cr_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 One 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
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