Abstract
These lectures deal with computational modelling of chemical bonding, electronic and atomic structures and reaction kinetics in solid-state and surface physics problems. A brief review of the relevant computational methods is given in the first lecture, including density-functional theory molecular-dynamics techniques and Monte Carlo simulations. The second lecture deals with applications to metallic surfaces, and focuses on the basic concepts and some recent work on their electronic and atomic structure and related properties. The third lecture surveys current work on semiconductor surfaces, with particular emphasis on elemental defects in semiconductors as well as atomic structures and band offsets at interfaces. The topic of the fourth lecture is the Monte Carlo approach to modelling of non equilibrium kinetics of heterogeneous catalysis, based on discrete lattice methods as well as rules and rate constants incorporating the energetics old individual reaction steps.
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References
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© 1997 Kluwer Academic Publishers
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Nieminen, R. (1997). Chemical Reactions in Bulk and on Surfaces. In: Wilson, S., Diercksen, G.H.F. (eds) Problem Solving in Computational Molecular Science. NATO ASI Series, vol 500. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-0039-4_12
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DOI: https://doi.org/10.1007/978-94-009-0039-4_12
Publisher Name: Springer, Dordrecht
Print ISBN: 978-94-010-6506-1
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