Regensburg 2016 – wissenschaftliches Programm
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TT: Fachverband Tiefe Temperaturen
TT 56: Graphene: Adsorption, Intercalation and Doping
(Joint session of DS, DY, HL, MA, O and TT organized by O)
TT 56.5: Vortrag
Mittwoch, 9. März 2016, 16:00–16:15, S053
How to manipulate the dispersion interaction at organic-graphene interfaces — •Vasile Caciuc1, Felix Huttmann2, Nicolae Atodiresei1, Thomas Michely2, and Stefan Blügel1 — 1Peter Grünberg Institut (PGI-1) and Institute for Advanced Simulation (IAS-1), Forschungszentrum Jülich and JARA, 52425 Jülich, Germany — 2II. Physikalisches Institut, Universität zu Köln, Zülpicher Straße 77, 50937 Köln, Germany
In this contribution we will explore how to rationally engineer the strength of the van der Waals (vdW) interactions present in a molecule–surface physisorbed system. More specifically, we investigated by means of ab initio density functional theory (DFT) simulations using a non-local correlation vdW functional [1] the adsorption of a π−conjugated organic molecule such as naphthalene (C10H8) on the graphene/Ir(111) surface [2]. To tailor the magnitude of the naphthalene–graphene dispersion interaction, the key ingredient is to modify the spatial extent of the charge distribution in graphene by doping it via intercalated electropositive and electronegative atoms at its backside to Ir(111) [3]. Finally, the comparison of the predicted adsorption energies and those obtained by thermal desorption measurements is also discussed [4].
[1] M. Dion et al., Phys. Rev. Lett. 92, 246401 (2004).
[2] C. Busse et al., Phys. Rev. Lett. 107, 036101 (2011).
[3] S. Schumacher et al., Nano Lett. 13, 5013 (2013).
[4] F. Huttmann et al., Phys. Rev. Lett., accepted.