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No. of Publications: 50

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The Nuts and Bolts of Ab-Initio Core-Hole Simulations for K-shell X-Ray Photoemission and Absorption Spectra

The Nuts and Bolts of Ab-Initio Core-Hole Simulations for K-shell X-Ray Photoemission and Absorption Spectra

B. Klein, S. J. Hall, R. J. Maurer, arXiv: 2010.10437 (2020)

"We present the numerical and technical details of our variants of the DeltaSCF and transition potential method (coined DeltaIP-TP) to simulate XPS and NEXAFS transitions. Using exemplary molecules in gas-phase, in bulk crystals, and at metal-organic interfaces, we systematically assess how practical simulation choices affect the stability and accuracy of simulations. We particularly focus on the choice of aperiodic or periodic description of systems and how spurious charge effects in periodic calculations affect the simulation outcomes. For the benefit of practitioners in the field, we discuss sensible default choices, limitations of the methods, and future prospects."

Enhanced Bonding of Pentagon–Heptagon Defects in Graphene to Metal Surfaces: Insights from the Adsorption of Azulene and Naphthalene to Pt(111)

Enhanced Bonding of Pentagon–Heptagon Defects in Graphene to Metal Surfaces: Insights from the Adsorption of Azulene and Naphthalene to Pt(111)

Benedikt P. Klein, S. Elizabeth Harman, Lukas Ruppenthal, Griffin M. Ruehl, Samuel J. Hall, Spencer J. Carey, Jan Herritsch, Martin Schmid, Reinhard J. Maurer, Ralf Tonner, Charles T. Campbell, and J. Michael Gottfried, Chem. Mater. 32, 1041-1053 (2020)

"We show here that the interface properties may be controlled by topological defects, such as the pentagon–heptagon (5–7) pairs, because of their strongly enhanced bonding to the metal. To measure the bond energy and other key properties not accessible for the embedded defects, we use azulene as a molecular model for the 5–7 defect. Comparison to its isomer naphthalene, which represents the regular graphene structure, reveals that azulene interacts more strongly with a Pt(111) surface. Using a combination of single-crystal adsorption calorimetry, x-ray photoelectron and photoabsorption spectroscopies (XPS/NEXAFS), and Density Functional Theory, we fully characterize the adsorption strength, the surface structure and surface chemistry of 5-7 defect systems on Pt(111). Our model study shows that the topology of the π-electron system strongly affects its bonding to a transition metal and thus can be utilized to tailor interface properties."

Interpretation of X-ray Absorption Spectroscopy in the Presence of Surface Hybridisation

Interpretation of X-ray Absorption Spectroscopy in the Presence of Surface Hybridisation

Katharina Diller, Reinhard J. Maurer, Moritz Müller, Karsten Reuter, J. Chem. Phys. 146, 214701 (2017)

Accurate ab-initio core-level spectroscopy simulations of surface-adsorbed molecules reveal the details of surface hybridization.


Coverage-Driven Dissociation of Azobenzene on Cu(111): A Route Towards Defined Surface Functionalization

Coverage-Driven Dissociation of Azobenzene on Cu(111): A Route Towards Defined Surface Functionalization

M. Willenbockel, R. J. Maurer, C. Bronner, M. Schulze, B. Stadtmüller, S. Soubatch, P. Tegeder, K. Reuter, F. S. Tautz, Chem. Commun., 51, 15324-15327 (2015)

Using X-ray Photoelectron Spectroscopy, X-ray Standing Waves and Density Functional Theory we discover a novel route towards surface functionalization by coverage-driven dissociation of Azobenzene on Cu(111)


Thiolate-Bonded Self-Assembled Monolayers on Ni(111): Bonding Strength, Structure and Stability

Thiolate-Bonded Self-Assembled Monolayers on Ni(111): Bonding Strength, Structure and Stability

F. Blobner, P. N. Abufager, R. Han, J. Bauer, D. A. Duncan, R. J. Maurer, K. Reuter, P. Feulner, F. Allegretti, J. Phys. Chem. C., 119, 15455-15468 (2015)

Using X-ray Photoelectron Spectroscopy, NEXAFS and Density Functional Theory we identify the insufficient stability of halogenated self-assembled monolayers on a Ni(111) surface


Temperature-dependent templated growth of porphine thin films on the (111) facets of copper and silver

Temperature-dependent templated growth of porphine thin films on the (111) facets of copper and silver

K. Diller, F. Klappenberger, F. Allegretti, A. C. Papagergiou, S. Fischer, D. A. Duncan, R. J. Maurer, J. A. Lloyd, S. Cheol Oh, K. Reuter, J. V. Barth, J. Chem. Phys. 141, 144703 (2014)

Using X-ray photoelectron spectroscopy, NEXAFS and Density Functional Theory we show the coverage dependent adlayer structure of porphine films