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Chemistry Computational Surface Science Group

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."

Wed 02 Nov 2022, 11:22 | Tags: NEXAFS, metal-organic interfaces, Pyrene, Density Functional Theory, metal surface, Castep, X ray photoelectron spectroscopy, charge transfer, Azupyrene

Topology Effects in Molecular Organic Electronic Materials: Pyrene and Azupyrene

Topology Effects in Molecular Organic Electronics Materials: Pyrene and Azupyrene

Benedikt P. Klein, Lukas Ruppenthal, Samuel J. Hall, Lars E Sattler, Sebastian M. Weber, Jan Herritsch, Andrea Jaegermann, Reinhard J. Maurer, Gerhard Hilt, and Michael Gottfried, ChemPhysChem 22, 1-10 (2021)

"Using photoelectron spectroscopy, near edge X-ray absoption fine structure spectroscopy, and density functional theory, we characterize the electronic and optical properties of pyrene and azupyrene thin films. The differences between the properties of the two compounds can be understood in terms of their different bonding topology."
Tue 11 May 2021, 09:02 | Tags: Near-Edge X-ray Absorption Fine-Structure, organic crystals, Pyrene, Density Functional Theory, X ray photoelectron spectroscopy, topology, Azupyrene

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