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Publications

No. of Publications: 49

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Alkali Doping Leads to Charge-Transfer Salt Formation in a Two-Dimensional Metal-Organic Framework

Alkali Doping Leads to Charge-Transfer Salt Formation in a Two-Dimensional Metal-Organic Framework

P. J. Blowey, B. Sohail, L. A. Rochford, T. Lafosse, D. A. Duncan, P. T. P. Ryan, D. A. Warr, T.-L. Lee, G. Costantini, R. J. Maurer, and D. P. Woodruff, ACS Nano DOI: 10.1021/acsnano.0c03133 (2020)

"We show that the insertion of alkali atoms can significantly change the structure and electronic properties of a metal-organic interface. Coadsorption of tetracyanoquinodimethane (TCNQ) and potassium on a Ag(111) surface leads to the formation of a two-dimensional charge transfer salt, with properties quite different to those of the two-dimensional Ag adatom TCNQ metal-organic framework formed in the absence of K doping. We establish a highly accurate structural model by combination of quantitative XSW, STM, and DFT calculations. Full agreement between the experimental data and the computational prediction of the structure is only achieved by inclusion of a charge-transfer-scaled dispersion correction in the DFT, which correctly accounts for the effects of strong charge transfer on the atomic polarizability of potassium. "

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

B. Hourahine, B. Aradi et al., J. Chem. Phys. 152, 124101 (2020)

"DFTB+ is a versatile community developed open source software package offering fast and efficient methods for carrying out atomistic quantum mechanical simulations. We give an overview of the recently developed capabilities of the DFTB+ code, demonstrating with a few use case examples, discuss the strengths and weaknesses of the various features, and also discuss on-going developments and possible future perspectives."

Molecule–Metal Bond of Alternant versus Nonalternant Aromatic Systems on Coinage Metal Surfaces: Naphthalene versus Azulene on Ag(111) and Cu(111)

Molecule–Metal Bond of Alternant versus Nonalternant Aromatic Systems on Coinage Metal Surfaces: Naphthalene versus Azulene on Ag(111) and Cu(111)

    Benedikt P. Klein, Juliana M. Morbec, Markus Franke, Katharina K. Greulich, Malte Sachs, Shayan Parhizkar, Francois C. Boquet, Martin Schmidt, Samuel J. Hall, Reinhard J. Maurer, Bernd Meyer, Ralf Tonner, Christian Kumpf, Peter Kratzer, and J. Michael Gottfried, J. Phys. Chem. C just accepted, DOI: 10.1021/acs.jpcc.9b08824 (2019)

    "The coverage-dependent interaction of Azulene and Naphthalene with Ag(111) and Cu(111) surfaces was studied with the normal-incidence X-ray standing wave (NIXSW) technique, near-edge X-ray absorption fine structure (NEXAFS) spectroscopy, UV and X-ray photoelectron spectroscopies (UPS and XPS), and density functional theory (DFT). We analyse the interaction strength and charge-transfer at the molecule-metal interface by comparing simulated and measured NEXAFS spectra."

    Structure and Stability of Molecular Crystals with Many Body Dispersion Inclusive Density Functional Tight Binding

    Structure and Stability of Molecular Crystals with Many Body Dispersion Inclusive Density Functional Tight Binding

    Majid Mortazavi, Jan Gerit Brandenburg, Reinhard J. Maurer, Alexandre Tkatchenko, J. Phys. Chem. Lett. 9, 399-405 (2018)

    "We show the ability of many-body-dispersion-inclusive tight-binding methodology to accurately predict the structure of polymorphic organic molecular crystals."


    Charge-Population Based Dispersion Interactions for Molecules and Materials

    Charge-Population Based Dispersion Interactions for Molecules and Materials

    Martin Stöhr, Georg S. Michelitsch, John C. Tully, Karsten Reuter, Reinhard J. Maurer, J. Chem. Phys., 144, 151101 (2016)

    A simple correlation between atomic polarizability and hybridization enables us to couple semi-empirical electronic structure methods with electron density-derived dispersion correction methods.


    Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111)

    Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111)

    Reinhard J. Maurer, Wei Liu, Igor Poltavsky, Thomas Stecher, Harald Oberhofer, Karsten Reuter, Alexandre Tkatchenko, Phys. Rev. Lett., 116, 146101 (2016)

    Ab Initio molecular dynamics simulation of the free energy of desorption reveals collective electronic and thermal fluctuations that define the finite-temperature energetics of complex adsorbates.


    Dynamics of Spatially Confined Bisphenol A Trimers in a Unimolecular Network on Ag(111)

    Dynamics of Spatially Confined Bisphenol A Trimers in a Unimolecular Network on Ag(111)

    Julian A. Lloyd, Anthoula C. Papageorgiou, Sybille Fischer, Seung Cheol Oh, Özge Saglam, Katharina Diller, David A. Duncan, Francesco Allegretti, Florian Klappenberger, Martin Stöhr, Reinhard J. Maurer, Karsten Reuter, Joachim Reichert, Johannes V. Barth, Nano Lett., 16, 1884-1889 (2016)

    A combination of STM, XPS, NEXAFS experiments, Density Functional Theory and Density Functional Tight-Binding simulations reveals interesting thermally-induced confined dynamics of adsorbates.


    Many Body Dispersion Effects in the Binding of Adsorbates on Metal Surfaces

    Many Body Dispersion Effects in the Binding of Adsorbates on Metal Surfaces

    R. J. Maurer, V. Ruiz, A. Tkatchenko, J. Chem. Phys., 143, 102808 (2015)

    We study the effect of many body dispersion on the geometry and energetics of atoms, molecules and nanostructures adsorbed to a metal surface and find a ubiquitous importance of many body effects to correctly describe adsorbates.