203 citations · 1.6k across the 43 of their papers we have counts for
28 papers · 1 filter
The electrostatic potential of atomic nanostructures on a metal surface
Rustem Bolat, Jose M. Guevara, Philipp Leinen +9
The discrete and charge-separated nature of matter - electrons and nuclei - results in local electrostatic fields that are ubiquitous in nanoscale structures and are determined by…
Stability of Single Metal Atoms on Defective and Doped Diamond Surfaces
Shayantan Chaudhuri, Andrew J. Logsdail, Reinhard J. Maurer
Polycrystalline boron-doped diamond (BDD) is widely used as a working electrode material in electrochemistry, and its properties, such as its stability, make it an appealing suppor…
Characterizing Molecule-Metal Surface Chemistry with Ab-Initio Simulation of X-ray Absorption and Photoemission Spectra
Samuel J. Hall, Benedikt P. Klein, Reinhard J. Maurer
X-ray photoemission and x-ray absorption spectroscopy are important techniques to characterize chemical bonding at surfaces and are often used to identify the strength and nature o…
Donor-acceptor co-adsorption ratio controls structure and electronic properties of two-dimensional alkali-organic networks on Ag(100)
B. Sohail, P. J. Blowey, L. A. Rochford +7
The results are presented of a detailed combined experimental and theoretical investigation of the influence of coadsorbed electron-donating alkali atoms and the prototypical elect…
Thermodynamic Driving Forces for Substrate Atom Extraction by Adsorption of Strong Electron Acceptor Molecules
Paul Rhyan, Philip James Blowey, Billal S. Sohail +7
A quantitative structural investigation is reported, aimed at resolving the issue of whether substrate adatoms are incorporated into the monolayers formed by strong molecular elect…
Long-range dispersion-inclusive machine learning potentials for structure search and optimization of hybrid organic-inorganic interfaces
Julia Westermayr, Shayantan Chaudhuri, Andreas Jeindl +2
The computational prediction of the structure and stability of hybrid organic-inorganic interfaces provides important insights into the measurable properties of electronic thin fil…
Ab initio calculation of electron-phonon linewidths and molecular dynamics with electronic friction at metal surfaces with numeric atom-centered orbitals
Connor L. Box, Wojciech G. Stark, Reinhard J. Maurer
Molecular motion at metallic surfaces is affected by nonadiabatic effects and electron-phonon coupling. The ensuing energy dissipation and dynamical steering effects are not captur…
Equivariant analytical mapping of first principles Hamiltonians to accurate and transferable materials models
Liwei Zhang, Berk Onat, Geneviève Dusson +5
We propose a scheme to construct predictive models for Hamiltonian matrices in atomic orbital representation from ab initio data as a function of atomic and bond environments. The…
Direct experimental evidence for substrate adatom incorporation into a molecular overlayer
Philip J. Mousley, Luke A. Rochford, Paul T. P. Ryan +11
While the phenomenon of metal substrate adatom incorporation into molecular overlayers is generally believed to occur in several systems, the experimental evidence for this relies…
Core Electron Binding Energies in Solids from Periodic All-Electron -Self-Consistent-Field Calculations
Juhan Matthias Kahk, Georg S. Michelitsch, Reinhard J. Maurer +2
Theoretical calculations of core electron binding energies are important for aiding the interpretation of experimental core level photoelectron spectra. In previous work, the -S…
Plasmonic enhancement of molecular hydrogen dissociation on metallic magnesium nanoclusters
Oscar A. Douglas-Gallardo, Connor L. Box, Reinhard J. Maurer
Light-driven plasmonic enhancement of chemical reactions on metal catalysts is a promising strategy to achieve highly selective and efficient chemical transformations. The study of…
The Nuts and Bolts of Ab-Initio Core-Hole Simulations for K-shell X-Ray Photoemission and Absorption Spectra
Benedikt Klein, Samuel J. Hall, Reinhard J. Maurer
X-ray photoemission (XPS) and Near Edge X-ray Absorption Fine Structure (NEXAFS) spectroscopy play an important role in investigating the structure and electronic structure of mate…
Determining the effect of hot electron dissipation on molecular scattering experiments at metal surfaces
Connor L. Box, Yaolong Zhang, Rongrong Yin +2
Nonadiabatic effects that arise from the concerted motion of electrons and atoms at comparable energy and time scales are omnipresent in thermal and light-driven chemistry at metal…
Computational design of metal-supported molecular switches: Transient ion formation during light- and electron-induced isomerisation of azobenzene
Reinhard J. Maurer, Karsten Reuter
In molecular nanotechnology, a single molecule is envisioned to act as the basic building block of electronic devices. Such devices may be of special interest for organic photovolt…
Mode specific electronic friction in dissociative chemisorption on metal surfaces: H on Ag(111)
Reinhard J. Maurer, Bin Jiang, Hua Guo +1
Electronic friction and the ensuing nonadiabatic energy loss play an important role in chemical reaction dynamics at metal surfaces. Using molecular dynamics with electronic fricti…
Ab-initio tensorial electronic friction for molecules on metal surfaces: nonadiabatic vibrational relaxation
Reinhard J. Maurer, Mikhail Askerka, Victor S. Batista +1
Molecular adsorbates on metal surfaces exchange energy with substrate phonons and low-lying electron-hole pair excitations. In the limit of weak coupling, electron-hole pair excita…
Global Structure Search for Molecules on Surfaces: Efficient Sampling with Curvilinear Coordinates
Konstantin Krautgasser, Chiara Panosetti, Dennis Palagin +2
Efficient structure search is a major challenge in computational materials science. We present a modification of the basin hopping global geometry optimization approach that uses a…
Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory
Reinhard J. Maurer, Victor G. Ruiz, Javier Camarillo-Cisneros +4
Adsorption geometry and stability of organic molecules on surfaces are key parameters that determine the observable properties and functions of hybrid inorganic/organic systems (HI…
Communication: Charge-Population Based Dispersion Interactions for Molecules and Materials
Martin Stöhr, Georg S. Michelitsch, John C. Tully +2
We introduce a system-independent method to derive effective atomic C coefficients and polarizabilities in molecules and materials purely from charge population analysis. This…
The Role of Tensorial Electronic Friction in Energy Transfer at Metal Surfaces
Mikhail Askerka, Reinhard J. Maurer, Victor S. Batista +1
An accurate description of nonadiabatic energy relaxation is crucial for modeling atomistic dynamics at metal surfaces. Interfacial energy transfer due to electron-hole pair excita…
Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111)
Reinhard J. Maurer, Wei Liu, Igor Poltavsky +4
We investigate the thermal and electronic collective fluctuations that contribute to the finite-temperature adsorption properties of flexible adsorbates on surfaces on the example…
Spin Manipulation by Creation of Single-Molecule Radical Cations
Sujoy Karan, Na Li, Yajie Zhang +13
All-trans-retinoic acid (ReA), a closed-shell organic molecule comprising only C, H, and O atoms, is investigated on a Au(111) substrate using scanning tunneling microscopy and spe…
Many-body dispersion effects in the binding of adsorbates on metal surfaces
Reinhard J. Maurer, Victor G. Ruiz, Alexandre Tkatchenko
A correct description of electronic exchange and correlation effects for molecules in contact with extended (metal) surfaces is a challenging task for first-principles modeling. In…
Temperature-dependent templated growth of porphine thin films on the (111) facets of copper and silver
Katharina Diller, Florian Klappenberger, Francesco Allegretti +8
The templated growth of the basic porphyrin unit, free-base porphine (2H-P), is characterized by means of X-ray photoelectron spectroscopy (XPS) and near-edge X-ray absorption fine…