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Charge Transfer Potentials

This chapter reviews the developments that have enabled the employment of many-body, reactive variable charge potentials in atomic-scale simulations. In particular, the formalisms for the charge optimized many-body, or COMB, potentials are presented and their application to chemistry in classical molecular dynamics reactions is reported. The specific reactions that are considered include ethyl radicals on copper surfaces and carbon dioxide combined with water on copper clusters supported on zinc oxide surfaces. The role of charge transfer in these processes, and in the relative energies of copper clusters on zinc oxide surfaces is discussed.

Print publication date: 02 Dec 2013
Copyright year: 2014
Print ISBN: 978-1-84973-451-6
PDF eISBN: 978-1-84973-490-5
From the book series:
Catalysis Series