Solids and Surfaces. Roald Hoffmann

      

      Table of Contents

      1  COVER

      2  TITLE PAGE

      3  COPYRIGHT PAGE

      4  DEDICATION PAGE

      5  PREFACE AND ACKNOWLEDGMENTS

      6  INTRODUCTION

      7  ORBITALS AND BANDS IN ONE DIMENSION

      8  BLOCH FUNCTIONS, k, BAND STRUCTURES

      9  BANDWIDTH

      10  SEE HOW THEY RUN

      11  AN ECLIPSED STACK OF Pt(II) SQUARE PLANAR COMPLEXES

      12  THE FERMI LEVEL

      13  MORE DIMENSIONS, AT LEAST TWO

      14  SETTING UP A SURFACE PROBLEM

      15  DENSITY OF STATES

      16  WHERE ARE THE ELECTRONS?

      17  THE DETECTIVE WORK OF TRACING MOLECULE-SUREACE INTERACTIONS: DECOMPOSITION OF THE DOS

      18  WHERE ARE THE BONDS?

      19  A SOLID STATE SAMPLE PROBLEM: THE ThCr₂Si₂ STRUCTURE

      20  THE FRONTIER ORBITAL PERSPECTIVE

      21  ORBITAL INTERACTION ON A SURFACE

      22  A CASE STUDY: CO ON Ni(100)

      23  BARRIERS TO CHEMISORPTION

      24  CHEMISORPTION IS A COMPROMISE

      25  FRONTIER ORBITAIS IN THREE-DIMENSIONAL EXTENDED STRUCTURES

      26  MORE THAN ONE ELECTRONIC UNIT IN THE UNIT CELL. FOLDING BANDS

      27  MAKING BONDS IN A CRYSTAL

      28  THE PEIERLS DISTORTION

      29  A BRIEF EXCURSION INTO THE THIRD DIMENSION

      30  QUALITATIVE REASONING ABOUT ORBITAL INTERACTIONS ON SURFACES

      31  THE FERMI LEVEL MATTERS

      32  ANOTHER METHODOLOGY AND SOME CREDITS

      33  WHAT’S NEW IN THE SOLID?

      34  REFERENCES

      35  INDEX

      36  END USER LICENSE AGREEMENT

      List of Illustrations

      1 c01Figure 1 The band structure of a chain of hydrogen atoms spaced 3, 2, and 1 ...Figure 2 Molecular orbital derivation of the frontier orbitals of a square p...Figure 3 Computed band structure of an eclipsed PtH₄^2– stack, spaced ...Figure 4 The band structure of a square lattice of H atoms, H–H separation 2...Figure 5 Schematic band structure of a planar square lattice of atoms bearin...Figure 6 Band structures of square monolayers of CO at two separations: (a) ...Figure 7 The band structure of a four-layer Ni slab that serves as a model f...Figure 8 Band structure and density of states for an eclipsed PtΗ₄²⁻ ...Figure 9 The density of states (right) corresponding to the band structure (...Figure 10 Band structure and density of states for rutile, TiO₂.Figure 12 Contributions of Ti and O to the total DOS of rutile, TiO₂ are sho...Figure 13 z² and z contributions to the total DOS of an eclipsed PtH₄²⁻...Figure 14 The total density of states of a model c(2 × 2)CO–Ni(100) system (...Figure 15 For the c(2 × 2)CO–Ni(100) model this shows the 5σ and 2π...Figure 16 Interaction diagrams for 5σ and 2π* of c(2 × 2)C)–Ni...Figure 17 From left to right: contributions of π, πσ, π...Figure 18 That part of the total DOS (dashed line) which is in the H₂ σ...Figure 19 The orbitals of N₂ (left) and a “solid state way” to plot the DOS ...Figure 20 Total density of states (left), and Pt–H (middle) and Pt–Pt (right...Figure 21 DOS and Ti–O COOP for rutile.Figure 22 Total DOS (dashed line) and 4s and 4p contributions to it in bulk ...Figure 23 The total DOS and nearest neighbor Ni–Ni COOP in bulk Ni.Figure 24 Crystal orbital overlap population for CO, on top, in a c(2 × 2)CO...Figure 25 COOP curve for the α–carbon–Pt₁ bond in the one-fold (left) and th...Figure 26 A schematic picture of the Mn₂P₂²⁻ layer band structure as ...Figure 27 Band structure and DOS of a single Mn₂P₂²⁻ layer.Figure 28 Total DOS of the composite Mn₂P₂²⁻ layer lattice (dashed li...Figure 29 Crystal orbital overlap population curves for the Mn–Mn bonds (sol...Figure 30 Total DOS of the P sublattice (left), the Mn sublattice (middle), ...Figure 31 Phosphorus 3p_z orbital contribution (dark area) to the total DOS (...Figure 32 Phosphorus 3p_z orbital contribution (dark area) to the total DOS (...Figure 33 Schematic drawing showing how the interactions of levels (bottom) ...Figure 34 The frontier orbitals of an M_o6S₈⁴⁻ cluster, with some sele...Figure 35 The band structure of a