Dresden 2020 – scientific programme

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O: Fachverband Oberflächenphysik

O 86: Poster Session - Organic Molecules on Inorganic Substrates: Electronic, Optical and other Properties II

O 86.3: Poster

Wednesday, March 18, 2020, 18:15–20:00, P2/EG

Application of periodic energy decomposition analysis to metallic systems — •Jan-Niclas Luy, Benedikt P. Klein, J. Michael Gottfried, and Ralf Tonner — Fachbereich Chemie, Philipps Universität Marburg, Germany

The Energy Decomposition Analysis (EDA) is a wavefunction based bonding analysis scheme that enjoys significant popularity in the molecular chemistry community [1]. Recently the method has been extended to surfaces and solids [2] and applied to organic surface chemistry [3]. It was shown that localized, covalent bonds in a periodic system can be interpreted in a similar fashion as their 0D molecular counterparts. Adsorption of organic molecules on transition metal surfaces, however, requires a more nuanced description [4]. In addition to covalent bonds, interactions are often characterized by large charge transfer, polarization and dispersion contributions. While for many alternant hydrocarbons (e.g. naphthalene) dispersion dominates on Cu(111), orbital interactions can be identified in non-alternant cases (azulene). With the more reactive Pt(111) surface, both naphthalene and azulene form strong chemisorptive bonds that show donor/acceptor and shared-e^- character.

[1] M. von Hopffgarten and G. Frenking, WIREs Comput Mol Sci 2012, 2, 43.

[2] M. Raupach, R. Tonner, J. Chem. Phys. 2015, 142, 194105.

[3] L. Pecher, S. Laref, M. Raupach and R. Tonner, Angew. Chem. Int. Ed. 2017, 56, 15150.

[4] B. P. Klein et al., Phys. Rev. X 2019, 9, 011030.