Quantum-chemistry methods for materials science
Electron correlation effects in graphene-based systemsBeate Paulus
Physikalische und Theoretische Chemie - Institut für Chemie und Biochemie - Freie Universität Berlin, Germany
Material properties are mainly determined on the first principle level applying density functional methods. But there exists systems where present-day density functionals even with inclusion of dispersion interaction reveal problems to describe the binding accurately enough. The application of the method of increments  for the correlation energy in extended systems is based on the determination of local correlation increments with any size-extensive correlation method. Especially for physisorption of atoms and molecules on surfaces these method has advantage . Here the curvature dependent adsorption of water inside and outside of carbon nanotubes and the adsorption of metal atoms on graphene are presented. But also in layered graphene-type systems accurate interaction energies and their influence on electronic properties can be determined. Examples will be presented for graphane/BN systems under static electric fields , phospheren encapsulated in BN , halogenated graphene derativatives and functionalized cyanographone on BN .In all cases the interaction between the layers is determined including dispersion interaction the optical properties with the GW approximation.
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