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

RJ Maurer, VG Ruiz, J Camarillo-Cisneros… - Progress in Surface …, 2016 - Elsevier
Adsorption geometry and stability of organic molecules on surfaces are key parameters that
determine the observable properties and functions of hybrid inorganic/organic systems …

Classification of epitaxy in reciprocal and real space: rigid versus flexible lattices

R Forker, M Meissner, T Fritz - Soft Matter, 2017 - pubs.rsc.org
Early investigations of epitaxy focused on inorganic adsorbates consisting of atoms or few-
atom molecules, where commensurate registries are predominantly encountered …

Nonintuitive surface self-assembly of functionalized molecules on Ag (111)

A Jeindl, J Domke, L Hörmann, F Sojka, R Forker… - ACS …, 2021 - ACS Publications
The fabrication of nanomaterials involves self-ordering processes of functional molecules on
inorganic surfaces. To obtain specific molecular arrangements, a common strategy is to …

Triggered integer charge transfer: energy-level alignment at an organic-2D material interface

M Schaal, A Baby, M Gruenewald, F Otto… - Nanoscale …, 2024 - pubs.rsc.org
Weakly interacting systems such as organic molecules on monolayers of hexagonal boron
nitride (h-BN) offer the possibility of single integer charge transfer leading to the formation of …

SAMPLE: Surface structure search enabled by coarse graining and statistical learning

L Hörmann, A Jeindl, AT Egger, M Scherbela… - Computer Physics …, 2019 - Elsevier
In this publication we introduce SAMPLE, a structure search approach for commensurate
organic monolayers on inorganic substrates. Such monolayers often show rich …

Formation and structural characterization of two-dimensional wetting water layer on graphite (0001)

T Yamada, T Tawa, N Murase, HS Kato - The Journal of Chemical …, 2022 - pubs.aip.org
Understanding the structure and wettability of monolayer water is essential for revealing the
mechanisms of nucleation, growth, and chemical reactivity at interfaces. We have …

Revealing the molecular structure of soot precursors

CS Wang, NC Bartelt, R Ragan, K Thürmer - Carbon, 2018 - Elsevier
The earliest stages of soot formation in flames are believed to involve the formation of small,
nanoscale clusters of polycyclic aromatic hydrocarbon molecules. The structure of these …

Molecular topology and the surface chemical bond: alternant versus nonalternant aromatic systems as functional structural elements

BP Klein, NJ Van Der Heijden, SR Kachel, M Franke… - Physical Review X, 2019 - APS
The interaction of carbon-based aromatic molecules and nanostructures with metals can
strongly depend on the topology of their π-electron systems. This is shown with a model …

Growth Mechanism of Chevron Graphene Nanoribbons on (111)-Oriented Coinage Metal Surfaces

E Geagea, D Medina-Lopez, L Giovanelli… - The Journal of …, 2024 - ACS Publications
Atomically precise on-surface synthesis of graphene nanoribbons (GNRs) with well-defined
width and edge configuration has been widely advanced during the past decade. The main …

Impact of static distortion waves on superlubricity

L Hörmann, JJ Cartus, OT Hofmann - ACS omega, 2023 - ACS Publications
Friction is a major source of energy loss in mechanical devices. This energy loss may be
minimized by creating interfaces with extremely reduced friction, ie, superlubricity …