Computational Modeling of Graphene Systems Containing Transition Metal Atoms and Clusters

Авторы: Polynski Mikhail V., Ananikov Valentine P.
Сборник: Understanding Organometallic Reaction Mechanisms and Catalysis
Год издания: 2014
Издательство: Wiley-VCH Verlag GmbH & Co. KGaA
Местоположение издательства: Weinheim, Germany
Первая страница: 321
Последняя страница: 374
DOI: 10.1002/9783527678211.ch11
Аннотация: In this chapter, we provide brief description of selected theoretical methods that take into account dispersion interactions with a view of modeling graphene and graphene/metal systems. Coupled cluster, quadratic configuration interaction, Møller–Plesset perturbation theory, and density functional methods are briefly compared. The models available for estimation of the accuracy of theoretical methods and benchmarking databases are considered. Representative graphene systems containing metals and metal clusters are discussed to emphesize possible application of computational methods in modeling of chemical transformations in these complex systems.
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