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Signatures of nonadiabatic O2 dissociation at Al(111): First-principles fewest-switches study
Christian Carbogno, Joerg Behler, Karsten Reuter +1
Recently, spin selection rules have been invoked to explain the discrepancy between measured and calculated adsorption probabilities of molecular oxygen reacting with Al(111). In t…
First-Principles Approach to Heat and Mass Transfer Effects in Model Catalyst Studies
Sebastian Matera, Karsten Reuter
We assess heat and mass transfer limitations in in situ studies of model catalysts with a first-principles based multiscale modeling approach that integrates a detailed description…
Azobenzene at Coinage Metal Surfaces: The Role of Dispersive van der Waals Interactions
Erik McNellis, Jorg Meyer, Karsten Reuter
We use different semi-empirical dispersion correction schemes to assess the role of long-range van der Waals interactions in the adsorption of the prototypical molecular switch azo…
Robustness of "cut and splice" genetic algorithms in the structural optimization of atomic clusters
Vladimir A. Froltsov, Karsten Reuter
We return to the geometry optimization problem of Lennard-Jones clusters to analyze the performance dependence of "cut and splice" genetic algorithms (GAs) on the employed populati…
Experimental and theoretical study of oxygen adsorption structures on Ag(111)
Joachim Schnadt, Jan Knudsen, Xiao Liang Hu +7
The oxidized Ag(111) surface has been studied by a combination of experimental and theoretical methods, scanning tunneling microscopy (STM), x-ray photoelectron spectroscopy (XPS),…
Stabilizing a Molecular Switch at Solid Surfaces: A Density-Functional Theory Study of Azobenzene at Cu(111), Ag(111), and Au(111)
Erik McNellis, Jorg Meyer, Abbas Dehghan Baghi +1
We present a density-functional theory trend study addressing the binding of the trans-cis conformational switch azobenzene (C6H5-N=N-C6H5) at three coinage metal surfaces. From th…