Theoretical Surface Science

1. Front Matter

   Pages I-X

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2. Introduction

   • Axel Groß

   Pages 1-4

3. The Hamiltonian

   • Axel Groß

   Pages 5-19

4. Electronic Structure Methods and Total Energies

   • Axel Groß

   Pages 21-55

5. Structure and Energetics of Clean Surfaces

   • Axel Groß

   Pages 57-94

6. Adsorption on Surfaces

   • Axel Groß

   Pages 95-145

7. Gas-Surface Dynamics

   • Axel Groß

   Pages 147-190

8. Kinetic Modelling of Processes on Surfaces

   • Axel Groß

   Pages 191-223

9. Electronically Non-adiabatic Processes

   • Axel Groß

   Pages 225-240

10. Perspectives

    • Axel Groß

    Pages 241-247

11. Back Matter

    Pages 249-275

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Recent years have witnessed tremendous progress in the theoretical treatment of surfaces and processes on surfaces. A variety of surface properties can now be described from first principles, i.e. without invoking any empirical parameters. In this book the theoretical concepts and computational tools necessary and relevant for a microscopic approach to the theoretical description of surface science is presented. Based on the fundamental theoretical entity, the Hamiltonian, a hierarchy of theoretical methods is introduced. Furthermore, a detailed discussion of surface phenomena is given and comparisons made to experimental results made, making the book suitable for both graduate students and for experimentalists seeking an overview of the theoretical concepts in surface science.

• Adsorption
• Chemical bonding
• Electronic structure theory
• Molecular dynamics simulation
• REM
• Reactivity concepts
• Surface science

From the reviews:

"The book is very well suited for any surface scientist ... . Using a clear no-nonsense style, the author shows many different aspects of surface science, starting from statics of clean surfaces, over surface impurities to the dynamics of reactions at surfaces and gas-surface interactions. Covering all these topics in 250 pages while maintaining a good logical line and introducing all necessary concepts at their appropriate places is an admirable accomplishment. It is therefore an ideal book to use in a graduate course ... ." (Stefaan Cottenier and André Vantomme, Physicalia, Vol. 26 (1), 2004)

"This is an excellent book that provides a comprehensive and up-to-date overview from a microscopic point of view of the theoretical concepts and techniques appropriate to modern surface science. ... As a practicing surface theorist I found this text to be extremely interesting, informative and stimulating. I would strongly recommend it to any graduate with an interest in surface physics whether from an experimental or theoretical point of view. This book would also be an ideal text for an advanced course in surface science." (Phil Smith, The Physicist, Vol. 40 (4), 2003)

"Groß devotes his book to the analysis of surface structure and chemistry in terms of the electronic structure of substrate and adsorbate. … The text refers to an enormous wealth of different theories and approaches, and the theoretical concepts are very relevant for all surface scientists. … It is … highly recommended to surface scientists to have a look through and get an idea of the theoretical concepts available." (Walter Langel, Journal of Solid State Electrochemistry, Vol. 9 (7), 2005)

• Physik-Department T30, Technische Universität München, Garching, Germany

  Axel Groß

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