2.4k citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Max Planck SocietyDE178 papers
- Freie Universität BerlinDE80 papers
- Centre National de la Recherche ScientifiqueFR67 papers
- University of the Basque CountryES53 papers
- Technische Universität BerlinDE51 papers
- Goethe University FrankfurtDE42 papers
- Deutsches Elektronen-Synchrotron DESYDE39 papers
- Humboldt-Universität zu BerlinDE37 papers
- Material Physics CenterES36 papers
- Max Planck Institute for the Structure and Dynamics of MatterDE35 papers
- Technical University of MunichDE31 papers
- Lawrence Berkeley National LaboratoryUS30 papers
13 papers · 2 filters
Kinetic hindrance during the initial oxidation of Pd(100) at ambient pressures
E. Lundgren, A. Stierle, M. Todorova +7
The oxidation of the Pd(100) surface at oxygen pressures in the 10^-6 to 10^3 mbar range and temperatures up to 1000 K has been studied in-situ by surface x-ray diffraction (SXRD).…
On the thermodynamic stability of PdO surfaces
Jutta Rogal, Karsten Reuter, Matthias Scheffler
As a first step towards understanding the morphology of PdO crystals we performed a systematic full-potential density-functional theory study of all possible 1 x 1 terminations of…
Electronic structure and dynamics of optically excited single-wall carbon nanotubes
A. Hagen, G. Moos, V. Talalaev +2
We have studied the electronic structure and charge-carrier dynamics of individual single-wall carbon nanotubes (SWNTs) and nanotube ropes using optical and electron-spectroscopic…
The interlayer cohesive energy of graphite from thermal desorption of polyaromatic hydrocarbons
Renju Zacharia, Hendrik Ulbricht, Tobias Hertel
We have studied the interaction of polyaromatic hydrocarbons (PAHs) with the basal plane of graphite using thermal desorption spectroscopy. Desorption kinetics of benzene, naphthal…
Tight-binding study of the influence of the strain on the electronic properties of InAs/GaAs quantum dots
R. Santoprete, Belita Koiller, R. B. Capaz +3
We present an atomistic investigation of the influence of strain on the electronic properties of quantum dots (QD's) within the empirical tight-binding (ETB) model…
Insights into the function of silver as an oxidation catalyst by ab initio, atomistic thermodynamics
Wei-Xue Li, Catherine Stampfl, Matthias Scheffler
To help understand the high activity of silver as an oxidation catalyst, e.g., for the oxidation of ethylene to epoxide and the dehydrogenation of methanol to formaldehyde, the int…
Why is a noble metal catalytically active? The role of the O-Ag interaction in the function of silver as an oxidation catalyst
Wei-Xue Li, Catherine Stampfl, Matthias Scheffler
Extensive density-functional theory calculations, and taking into account temperature and pressure, affords a comprehensive picture of the behavior and interaction of oxygen and Ag…
Oxide formation at the surface of late 4d transition metals: Insights from first-principles atomistic thermodynamics
Karsten Reuter, Matthias Scheffler
Using density-functional theory we assess the stability of bulk and surface oxides of the late 4d transition metals in a ``constrained equilibrium'' with a gas phase formed of O2 a…
Gallium adsorption on (0001) GaN surfaces
C. Adelmann, J. Brault, G. Mula +3
We study the adsorption behavior of Ga on (0001) GaN surfaces combining experimental specular reflection high-energy electron diffraction with theoretical investigations in the fra…
The Pd(100)-(SQRT(5) x SQRT(5) R27^o)-O surface oxide revisited
M. Todorova, E. Lundgren, V. Blum +8
Combining high-resolution core-level spectroscopy (HRCLS), scanning tunneling microscopy (STM) and density-functional theory (DFT) calculations we reanalyze the Pd(100)-(SQRT(5) x…
Sub-surface Oxygen and Surface Oxide Formation at Ag(111): A Density-functional Theory Investigation
Wei-Xue Li, Catherine Stampfl, Matthias Scheffler
To help provide insight into the remarkable catalytic behavior of the oxygen/silver system for heterogeneous oxidation reactions, purely sub-surface oxygen, and structures involvin…
Effect of a humid environment on the surface structure of RuO2(110)
Qiang Sun, Karsten Reuter, Matthias Scheffler
Combining density-functional theory and thermodynamics we compute the phase diagram of surface structures of rutile RuO2 (110) in equilibrium with water vapor in the complete range…
Composition and structure of the RuO2(110) surface in an O2 and CO environment: implications for the catalytic formation of CO2
Karsten Reuter, Matthias Scheffler
The phase diagram of surface structures for the model catalyst RuO2(110) in contact with a gas environment of O2 and CO is calculated by density-functional theory and atomistic the…