Chapter 11
Computational Modeling of Graphene Systems Containing Transition Metal Atoms and Clusters
Mikhail V. Polynski,
Valentine P. Ananikov,
Mikhail V. Polynski
Russian Academy of Sciences, Zelinsky Institute of Organic Chemistry, Leninsky Prospekt 47, Moscow, 119991, Russia
Search for more papers by this authorValentine P. Ananikov
Lomonosov Moscow State University, Department of Chemistry, Leninskie Gory, Moscow, 119991, Russia
Search for more papers by this authorMikhail V. Polynski,
Valentine P. Ananikov,
Mikhail V. Polynski
Russian Academy of Sciences, Zelinsky Institute of Organic Chemistry, Leninsky Prospekt 47, Moscow, 119991, Russia
Search for more papers by this authorValentine P. Ananikov
Lomonosov Moscow State University, Department of Chemistry, Leninskie Gory, Moscow, 119991, Russia
Search for more papers by this authorBook Editor(s):Valentine P. Ananikov,
Valentine P. Ananikov
Russian Academy of Sciences, Zelinsky, Institute of Organic Chemistry, 47 Leninski Prospect, 119991 Moscow, Russia
Search for more papers by this authorSummary
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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