Quantum-chemistry methods for materials science

November 8, 2017 to November 10, 2017
Location : CECAM-HQ-EPFL, Lausanne, Switzerland
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Electron correlation effects in graphene-based systems

Beate 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 [1] 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 [2]. Here the curvature dependent adsorption of water inside and outside of carbon nanotubes[3] and the adsorption of metal atoms on graphene[4] 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 [5], phospheren encapsulated in BN [6], halogenated graphene derativatives [7]and functionalized cyanographone on BN [8].In all cases the interaction between the layers is determined including dispersion interaction the optical properties with the GW approximation.


[1] B. Paulus, Phys. Rep. 428, 1 (2006).
[2] C. Müller, B. Paulus, Phys. Chem. Chem. Phys. 14, 7605 (2012).
[3] S. Lei, B. Paulus, Z. Phys. Chem. 230, 651 (2016); S. Lei, B. Paulus, S. Li, B. Schmidt, J. Comp. Chem. 37, 1313 (2016).
[4] F. Weber, C. Müller, B. Paulus, P. Reinhardt, Mol. Phys. 114, 1098-1109 (2016).
[5] L. E. Marsoner Steinkasserer, N. Gaston, B. Paulus, J. Chem. Phys. 142, 154701 (2015).
[6] L. E. Marsoner Steinkasserer, S. Suhr and B. Paulus, Phys. Rev. B 94, 125444 (2016).
[7] L. E. Marsoner Steinkasserer, A. Zarantonello and B. Paulus, Phys. Chem. Chem. Phys. 18, 25629-25636 (2016).
[8] L. E. Marsoner Steinkasserer and B. Paulus, manuscript in preparation.