Roald Hoffmann 
Solids and Surfaces [PDF ebook] 
A Chemist’s 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.

Mục lục

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