Quantum Chemical Calculations of Surfaces and Interfaces of Materials

Edited by
Vladimir A. Basiuk, Universidad Nacional Autónoma de México, Mexico
Editor-in-Chief, Journal of Scanning Probe Microscopy (www.aspbs.com/jspm)
Piero Ugliengo, University of Torino, Italy
    January 2010
500 pages, Hardcover, Color images
IISBN: 1-58883-138-8

This interdisciplinary book focuses on the applications of quantum chemical theory for the calculations of chemical and physical properties of surfaces and interfaces of materials. This book brings together theoretical chemists and experimental material scientists to share experience on how valuable information on the structure of solid surfaces, their reactivity and selectivity in different chemical processes, as well as electronic and spectral properties can be complemented by means of theoretical treatment in order to predict experimental results. A special emphasis is put on the use of density functional theory and related methods, within different approximations (local density and general gradient approximations), with variable basis sets, cluster and periodic models, static and dynamic calculations. The materials considered range from relatively simple metal and graphite surfaces to confined geometries such as zeolite cages and carbon nanotubes, with their present and future practical applications in adsorption, heterogeneous catalysis, emission control, fuel cells, semiconductors, sensors, among others. This book contains 17 state-of-the-art review chapters written by world's leading authorities in the field.

Periodic Ab Initio Simulation of Oxide Epi-Layers on Simple Metal Surfaces
Spectroscopy and Reactivity of Molecules on Metal Surfaces from DFT Calculations
Ab Initio Calculations with a Gaussian Basis Set for Metallic Surfaces and the Adsorption
Catalysis by Gold Containing Systems: Selectivity Is the Key
Intracage Chemistry in Zeolitic Systems: The Car-Parrinello Approach
Structural Properties of Water in Confined Geometries: An Ab Initio Molecular Dynamics Description
Characterization of Structure and Reactivity of Transition Metal Ions in Zeolites Using Static and Molecular Dynamics DFT Calculations
Theoretical Ab Initio and DFT Studies on Interactions of Small Molecules with Transition Metal Modified Zeolites and Titania Catalysts: Structures, Reaction Mechanisms, IR Properties,
Theoretical Modeling: An Access to Molecular Understanding of Single-Site Silica Based Heterogeneous Catalysts
Quantum Chemical Simulations of Emission Control Catalysts
Periodic DFT Studies on Adsorption and Reactivity on Metal and Metal Oxide Surfaces
Quantum Mechanical Calculations of Electronic and Optical Properties of Semiconductor Surfaces
Applications of DFT Calculations to Chemical Gas Sensors: Design and Understanding
Quantum Chemical Calculations of Surface and Interfacial Reactions in Solid Oxide Fuel Cells
Chemical Reactivity and Structural Properties of the Surface of Graphite via Density Functional Calculations
Ab Initio Simulations of Chemical Reactions in Nanostructured Carbon Materials
Adsorption and Chemical Reactions on Carbon Nanotubes: Density Functional Theory and Related Methods
  And much more ……………..

The book is intended for audience working in the fields of molecular modeling, quantum chemistry, inorganic and organic chemistry, chemical reactivity, adsorption, catalysis, surface science, materials science, and nanotechnology.

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