38 citations · 144 across the 12 of their papers we have counts for
12 papers
Comprehensive Structure Exploration and Thermodynamics of Graphitic Heteroatom Doped Graphene Superstructures
Benedict Saunders, Lukas Hörmann, Reinhard J. Maurer
Graphene has been studied in detail due to its mechanical, electrical, and thermal properties. It is well documented that the introduction of dopants or defects in the lattice can…
Vibrational Energy Dissipation in Non-Contact Single-Molecule Junctions Governed by Local Geometry and Electronic Structure
Lukas Hörmann, Reinhard J. Maurer
The vibrational dynamics of adsorbate molecules in single-molecule junctions depend critically on the geometric structure and electronic interactions between molecule and substrate…
Machine Learning and Data-Driven Methods in Computational Surface and Interface Science
Lukas Hörmann, Wojciech G. Stark, Reinhard J. Maurer
Nanoscale design of surfaces and interfaces is essential for modern technologies like organic LEDs, batteries, fuel cells, superlubricating surfaces, and heterogeneous catalysis. H…
The impact of static distortion waves on superlubricity
Lukas Hörmann, Johannes J. Cartus, Oliver T. Hofmann
Friction is a major source of energy loss in mechanical devices. This energy loss may be minimized by creating interfaces with extremely reduced friction, i.e. superlubricity. Conv…
The role of adatoms for the adsorption of F4TCNQ on Au(111)
Richard K. Berger, Andreas Jeindl, Lukas Hörmann +1
Organic adlayers on inorganic substrates often contain adatoms, which can be incorporated within the adsorbed molecular species, forming two-dimensional metal-organic frameworks at…
From a bistable adsorbate to a switchable interface: tetrachloropyrazine on Pt(111)
Lukas Hörmann, Andreas Jeindl, Oliver T. Hofmann
Virtually all organic (opto)electronic devices rely on organic/inorganic interfaces with specific properties. These properties are, in turn, inextricably linked to the interface st…
Interfacial charge transfer influences thin-film polymorphism
Fabio Calcinelli, Andreas Jeindl, Lukas Hörmann +3
The structure and chemical composition are the key parameters influencing the properties of organic thin films deposited on inorganic substrates. Such films often display structure…
How much does surface polymorphism influence the work function of organic/metal interfaces?
Andreas Jeindl, Lukas Hörmann, Oliver T. Hofmann
Molecules adsorbing on metal surfaces form a variety of different surface polymorphs. How strongly this polymorphism affects interface properties is a priori unknown. In this work…
Towards targeted kinetic trapping of organic-inorganic interfaces: A computational case study
Anna Werkovits, Andreas Jeindl, Lukas Hörmann +2
Properties of inorganic-organic interfaces, such as their interface dipole, strongly depend on the structural arrangements of the organic molecules. A prime example is tetracyanoet…
Surface Self-Assembly of Functionalized Molecules on Ag(111): More Than Just Chemical Intuition
Andreas Jeindl, Jari Domke, Lukas Hörmann +4
The fabrication of nanomaterials involves self-ordering processes of functional molecules on inorganic surfaces. To obtain specific molecular arrangements, a common strategy is to…
SAMPLE: Surface structure search enabled by coarse graining and statistical learning
Lukas Hörmann, Andreas Jeindl, Alexander T. Egger +2
In this publication we introduce SAMPLE, a structure search approach for commensurate organic monolayers on inorganic substrates. Such monolayers often show rich polymorphism with…
Leaving the Valley: Charting the Energy Landscape of Metal/Organic Interfaces via Machine Learning
Michael Scherbela, Lukas Hörmann, Andreas Jeindl +2
The rich polymorphism exhibited by inorganic/organic interfaces is a major challenge for materials design. In this work we present a method to efficiently explore the potential ene…