Molecular modeling of organic corrosion inhibitors: why bare metal cations are not appropriate models of oxidized metal surfaces and solvated metal cations.

Abstract

The applicability of various models of oxidized metal surfaces - bare metal cations, clusters of various size, and extended (periodic) slabs - that are used in the field of quantum-chemical modeling of corrosion inhibitors is examined and discussed. As representative model systems imidazole inhibitor, MgO surface, and solvated Mg(2+) ion are considered by… (More)

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