SurfaceScience21 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 62: Poster Session V: Organic molecules on inorganic substrates: electronic, optical and other properties I
O 62.6: Poster
Mittwoch, 3. März 2021, 10:30–12:30, P
Application of periodic energy decomposition analysis to metallic systems — •Jan-Niclas Luy1, Benedikt P. Klein2, J. Michael Gottfried2, and Ralf Tonner1 — 1Fakultät für Chemie und Mineralogie, Universität Leipzig, Germany — 2Fachbereich 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 aromats dispersion dominates on Cu(111), orbital interactions can be identified in non-alternant cases. With the more reactive Pt(111) surface, both types 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.