Publications
No. of Publications: 70
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Topological Stone–Wales Defects Enhance Bonding and Electronic Coupling at the Graphene/Metal Interface
Topological Stone–Wales Defects Enhance Bonding and Electronic Coupling at the Graphene/Metal Interface
B. P. Klein, A. Ihle, S. R. Kachel, L. Ruppenthal, S. J. Hall, L. Sattler, S. M. Weber, J. Herritsch, A. Jaegermann, D. Ebeling, R. J. Maurer, G. Hilt, R. Tonner-Zech, A. Schirmeisen, J. M. Gottfried, ACS Nano 16, 11979-11987 (2022)
"Defects in Graphene subtly affect the structural and electronic properties. We perform a detailed joint experiment/theory investigation of molecular precursors of pristine graphene and Stone-Wales defects in graphene to assess the structural and spectroscopic changes imposed by defects."
Design Principles for Metastable Standing Molecules
Design Principles for Metastable Standing Molecules
H. H. Arefi, D.Corken, F. S.Tautz, R. J. Maurer, C. Wagner, J. Phys. Chem. C 126, 6880-6891 (2022)
"Here, we use density functional theory to study 3,4,9,10-perylene-tetracarboxylic dianhydride (PTCDA) standing on the Ag(111) surface as well as on the tip of a scanning probe microscope. We cast our results into a simple set of design principles for such metastable structures, the validity of which we subsequently demonstrate in two computational case studies. Our work proves the capabilities of computational nanostructure design in the field of metastable molecular structures and offers the intuition needed to fabricate new devices without tedious trial and error."
Coexistence of carbonyl and ether groups on oxygen-terminated (110)-oriented diamond surfaces
Coexistence of carbonyl and ether groups on oxygen-terminated (110)-oriented diamond surfaces
Shayanthan Chaudhuri, Samuel J. Hall, Benedikt P. Klein, Marc Walker, Andrew J. Logsdail, Julie V. Macpherson, Reinhard J. Maurer, Communications Materials 3, 6 (2022)
"Here, we determine the oxygenation state of the (110) surface using a combination of density functional theory calculations and X-ray photoelectron spectroscopy experiments. We report the fabrication of the highest-quality (100)-oriented diamond crystal surface to date. We further propose a mechanism for the formation of the hybrid carbonyl-ether phase and rationalize its high stability. "
First-principles calculations of hybrid inorganic-organic interfaces: From state-of-the-art to best practice
First-principles calculations of hybrid inorganic-organic interfaces: From state-of-the-art to best practice
Oliver T. Hofmann, Egbert Zojer, Lukas Hörmann, Andreas Jeindl, and R. J. Maurer, Phys. Chem. Chem. Phys. 23, 8132-8180 (2021)
"In this review, we discuss how to choose appropriate atomistic representations for the simulation of hybrid inorganic-organic interfaces. We provide tips and tricks on how to efficiently converge the self-consistent field cycle and to obtain accurate geometries. We particularly focus on potentially unexpected pitfalls and the errors they incur. As a summary, we provide a list of best practice rules for interface simulations that should especially serve as a useful starting point for less experienced users and newcomers to the field."
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, J. Phys. Condens. Matter 33, 154005 (2020)