Theoretical Studies of Chemisorption and Surface Reactions on Nickel and Silicon
Theoretical Studies of Chemisorption and Surface Reactions on Nickel and Silicon

Author:

Publisher:

Published: 1990

Total Pages: 8

ISBN-13:

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The research is part of a theoretical program on the structure of molecules adsorbed on solid surfaces and dissociative chemisorption which emphasis on transition metal substrates and electronic materials. An embedding theory for treating chemisorption on metals is further developed and applied to the reaction of hydrocarbon fragments and hydrogen coadsorbed on nickel, the dissociation of water on nickel, and the system H/Ni, NH3/Ni, and C6H6/Ni. The main emphasis of the work is on the energetics of adsorption as a function of surface site, the potential energy for adsorbate motion between surface sites and the energetics of surface reactions. Equilibrium geometries, vibrational frequencies and ionization potentials are also calculated. Preliminary work on the description of Si(100) surfaces has been completed in preparation of H/Si and N/Si adsorption studies. Studies of [pi] bonding on Si(111) were also completed and work was begun on the Auger ionization of F/Si. The original form of the embedding theory has been extended to make use of an effective potential representation of the bulk electrons interacting with the embedded surface region. Effective core potentials for Fe have been developed.

Theory of Chemisorption
Theory of Chemisorption

Author: J. R. Smith

Publisher: Springer Science & Business Media

Published: 2013-03-08

Total Pages: 247

ISBN-13: 364281431X

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The theory of the chemical interaction of molecules with surfaces has advanced handsomely in the last few years. This is due in part to the application of the entire arsenal of bulk solid-state theory and molecular quantum chemistry methods. This considerable activity was stimulated by an outpouring of experimental data, particularly of photoemission spectra. In many cases the theoretical techniques are now such that accurate, atomistic pictures of chemisorption phenomena are computed from first principles. This level of capability has been reached only recently, and has not been described anywhere in a comprehensive manner. The purpose of this monograph is to review these recent advances and, at the same time, to indicate a number of important questions which have not been answered. We discuss chemisorption on oxides, semiconductors, and both simple and transition metals. Solid surfaces as well as clusters are considered. While the review should be valuable to workers in the field, care has been taken to make the chapters understandable to the nonspecialist.

Chemisorption And Reactions On Metallic Films V1
Chemisorption And Reactions On Metallic Films V1

Author: J Anderson

Publisher: Elsevier

Published: 2012-12-02

Total Pages: 568

ISBN-13: 0323145698

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Chemisorption and Reactions on Metallic Films, Volume 1 is a six-chapter text that describes the role of evaporated metal films in advancing the understanding of the metal-gas interface chemistry. Chapter 1 presents electron microscopy and diffraction studies and their contributions in elucidating the growth and structure of polycrystalline and epitaxially grown films. Chapter 2 describes the techniques of preparation and characterization of metallic films and examines the heats of adsorption, electrical conductivity, surface area, and sticking probabilities of such films. Chapter 3 discusses the strength of pairwise interactions; the influence of the intermetallic bond on the equilibrium shape of metal crystallites; the bonding of individual metal atoms to different crystallographic planes; the interaction of metal atoms and crystallites with non-conducting substrates; and the effects of residual gases on this interaction. Chapters 4 and 5 address the adsorption of metallic films, with an emphasis on general trends in adsorptive and electronic properties of bulk metals. These chapters also discuss the effects of adsorption on the electrical conductance of island-like and coherent films and on the ferromagnetic properties of films. Chapter 6 evaluates the application of infrared spectroscopy to the studies of the surfaces of metal films and the use of the available infrared spectroscopic data in reconciling the results of adsorption studies on oxide-supported metal particles with those obtained with clean evaporated metal films prepared under ultra high vacuum conditions. Research scientists and graduate students who are interested in the fundamentals of adsorption and catalysis will find this volume invaluable.

Theoretical Surface Science
Theoretical Surface Science

Author: Axel Groß

Publisher: Springer Science & Business Media

Published: 2013-03-09

Total Pages: 279

ISBN-13: 3662050412

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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.

Surface Science
Surface Science

Author: Kurt W. Kolasinski

Publisher: John Wiley & Sons

Published: 2002-03-29

Total Pages: 334

ISBN-13: 9780471492450

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Offers a comprehensive, modern introduction to the subject, taking a truly pedagogical approach. This text will provide the reader with a well-rounded understanding, not only of how chemistry works at surfaces, but also how to understand and probe the dynamics of surface reactions.