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Publications

No. of Publications: 42

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Performance of van der Waals DFT approaches for helium diffraction on metal surfaces

Performance of van der Waals DFT approaches for helium diffraction on metal surfaces

Marcos del Cueto, Reinhard Maurer, Amjad Al Taleb, Daniel Farias, Fernando Martin and Cristina Diaz, J. Phys.: Condens. Matter 31, 135901 (2019).

"The ability of the different approaches proposed to date to include the effects of van der Waals (vdW) dispersion forces in density functional theory (DFT) is currently under debate. Here, we used the diffraction of He on a Ru(0001) surface as a challenging benchmark system to analyze the suitability of several representative approaches, from the ones correcting the exchange-correlation generalized gradient approximation (GGA) functional, to the ones correcting the DFT energies through pairwise-based methods. To perform our analysis, we have built seven continuous potential energy surfaces (PESs) and carried out quantum dynamics simulations using a multi-configuration time-dependent Hartree (MCTDH) method. Our analysis reveals that standard DFT within the PBE-GGA framework, although it overestimates diffraction probabilities, yields the best results in comparison with available experimental measurements. On the other hand, although several of the existing vdW DFT approaches yield physisorption wells in very good agreement with experiment, they all seem to overestimate the long-distance corrugation of the PES, the region probed by He scattering, resulting in a large overestimation of diffraction probabilities."
http://iopscience.iop.org/article/10.1088/1361-648X/aafcfd/meta
Wed 16 Jan 2019, 20:08 | Tags: Density Functional Theory, dispersion interactions

Adhesion, forces and the stability of interfaces

Adhesion, forces and the stability of interfaces

Robin Guttmann, Johannes Hoja, Christoph Lechner, Reinhard J. Maurer, and Alexander F. Sax, Beilstein J. Org. Chem., 15, 106–129. (2019)

"Weak molecular interactions (WMI) are responsible for processes such as physisorption; they are essential for the structure and stability of interfaces, and for bulk properties of liquids and molecular crystals. The dispersion interaction is one of the four basic interactions types – electrostatics, induction, dispersion and exchange repulsion – of which all WMIs are composed. The fact that each class of basic interactions covers a wide range explains the large variety of WMIs. To some of them, special names are assigned, such as hydrogen bonding or hydrophobic interactions. In chemistry, these WMIs are frequently used as if they were basic interaction types. For a long time, dispersion was largely ignored in chemistry, attractive intermolecular interactions were nearly exclusively attributed to electrostatic interactions. We discuss the importance of dispersion interactions for the stabilization in systems that are traditionally explained in terms of the “special interactions” mentioned above."

https://www.beilstein-journals.org/s/eDT9bbVnb5

Fri 11 Jan 2019, 23:41 | Tags: dispersion interactions, intermolecular interactions

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."


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.


Switching of an Azobenzene-Tripod Molecule on Ag(111)

Switching of an Azobenzene-Tripod Molecule on Ag(111)

Katharina Scheil, Thiruvancheril G. Gopakumar, Julia Bahrenburg, Friedrich Temps, Reinhard J. Maurer, Karsten Reuter, Richard Berndt, J. Phys. Chem. Lett. 7, 2080-2084 (2016)

We observe and interpret the mechanism of multistate switching of an Azobenzene Tripod on Ag(111) using STM, STS and Density Functional Theory.


Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory

Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory

Reinhard J. Maurer, Victor G. Ruiz, Javier Camarillo-Cisneros, Wei Liu, Nicola Ferri, Karsten Reuter, Alexandre Tkatchenko, Prog. Surf. Sci. 91, 72-100 (2016)

By reviewing experiment and calculation data for structures and energies, we compose a benchmark database for molecules on metal surfaces.


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.


Interfacial charge rearrangement and intermolecular interactions: Density-functional theory study of free-base porphine adsorbed on Ag(111) and Cu(111)

Interfacial charge rearrangement and intermolecular interactions: Density-functional theory study of free-base porphine adsorbed on Ag(111) and Cu(111)

M. Müller, K. Diller, R. J. Maurer, K. Reuter, J. Chem. Phys., 144, 024701 (2016)

We study the interactions and the self-assembly behaviour of Porphine on Ag(111) and Cu(111). We find significant substrate-mediated, and negligible direct lateral interactions.


Adsorption of Glucose, Cellobiose, and Cellotetraose onto Cellulose Model Surfaces

Adsorption of Glucose, Cellobiose, and Cellotetraose onto Cellulose Model Surfaces

J. Hoja, R. J. Maurer, A. F. Sax, J. Phys. Chem. B 118, 9017-9027(2014)

We analyse the interplay of dispersion and hydrogen bonding interactions of small carbohydrates on cellulose surfaces