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Crystals as Giant Molecules

  • Textbook
  • © 1978

Overview

Authors:
  1. André Julg

    1. Laboratoire de Chimie Théorique, Université de Provence, Marseille Cedex 3, France

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Part of the book series: Lecture Notes in Chemistry (LNC, volume 9)

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Table of contents (7 chapters)

  1. Front Matter

    Pages I-VII
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  2. General Results Concerning Molecules

    • André Julg
    Pages 1-14

  3. Application to Crystals

    • André Julg
    Pages 15-40

  4. Electron Charges and Ionicity in Macromolecular Crystals

    • André Julg
    Pages 41-58

  5. The Crystal Arrangement

    • André Julg
    Pages 59-85

  6. Distortions Caused by the Existence of Faces and the Finite Sizes of Crystals

    • André Julg
    Pages 86-97

  7. External Shapes of Crystals

    • André Julg
    Pages 98-103

  8. Conclusions and Various Outlooks

    • André Julg
    Pages 104-105

  9. Back Matter

    Pages 106-135
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Keywords

About this book

Traditionally, when one deals with crystals, the first property to be presented is the periodicity of the lattice, and all methods of study are based on this characteristic, which is considered essential. In fact, crystals differ from the molecules of finite size that are studied in chemistry, only in their extremely large number of particles. Furthermore, the existence of faces, which limit the spread of crystals in space, necessarily breaks the periodicity of the system. For these reasons it is natural to apply to crystals the concepts and methods that have been widely tested in the study of molecules. Pauling first emphasized this point 1 and used it to explain the electronic structure of crystals, thought to be infinite and perfect. The aim of this work is to show, with the help of a few examples, the possibilities offered by quantum chemistry for tackling the problems of crystal electronic structure, of crystallographic arrangements as well as their macroscopic shape, and of distortion effects caused by the presence of faces. The area related to the existence of energy bands (allowed or forbidden), gap, electric, magnetic or optical properties will not be touched upon.

Authors and Affiliations

  • Laboratoire de Chimie Théorique, Université de Provence, Marseille Cedex 3, France

    André Julg

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