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Chemisorption and Reactivity on Supported Clusters and Thin Films pp 479–521Cite as

Computer Simulation of Structural, Defect and Surface Properties of Solids

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Part of the book series: NATO ASI Series ((NSSE,volume 331))

Abstract

A fundamental understanding of the chemistry of solids and their surfaces requires accurate models of structures and processes at the atomic level. Our knowledge of the physics and chemistry of solids is being advanced rapidly by the application of computer modelling techniques which are able, in general, to predict with growing accuracy and reliability the structural and dynamical properties of matter at the atomic level [1, 2, 3, 4]. This chapter will focus on the modelling of the structures of crystals, defects and surfaces, where we hope to show the detailed level of the information that can be generated by contemporary modelling methodologies.

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Author information

Authors and Affiliations

  1. The Royal Institution, 21 Albemarle Street, London, W1X 4BS, UK

    C. R. A. Catlow, D. H. Gay, M. A. Nygren & D. C. Sayle

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  1. C. R. A. Catlow
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  2. D. H. Gay
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  3. M. A. Nygren
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  4. D. C. Sayle
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Editor information

Editors and Affiliations

  1. Department of Chemistry, University of Cambridge, Cambridge, UK

    Richard M. Lambert

  2. Department of Inorganic, Organometallic and Analytical Chemistry, University of Milan, Milan, Italy

    Gianfranco Pacchioni

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Catlow, C.R.A., Gay, D.H., Nygren, M.A., Sayle, D.C. (1997). Computer Simulation of Structural, Defect and Surface Properties of Solids. In: Lambert, R.M., Pacchioni, G. (eds) Chemisorption and Reactivity on Supported Clusters and Thin Films. NATO ASI Series, vol 331. Springer, Dordrecht. https://doi.org/10.1007/978-94-015-8911-6_17

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  • DOI: https://doi.org/10.1007/978-94-015-8911-6_17

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