7 results on '"Karsten Reuter"'
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2. Systematic Enumeration of Elementary Reaction Steps in Surface Catalysis
- Author
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Johannes T. Margraf and Karsten Reuter
- Subjects
Chemistry ,QD1-999 - Published
- 2019
- Full Text
- View/download PDF
3. Core electron binding energies in solids from periodic all-electron Δ-self-consistent-field calculations
- Author
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J. Matthias Kahk, Georg S. Michelitsch, Reinhard J. Maurer, Karsten Reuter, and Johannes Lischner
- Subjects
Core (optical fiber) ,Materials science ,Valence (chemistry) ,Field (physics) ,Core electron ,Binding energy ,Supercell (crystal) ,General Materials Science ,Electron ,Physical and Theoretical Chemistry ,Molecular physics ,Spectral line ,QC - Abstract
Theoretical calculations of core electron binding energies are required for the interpretation of experimental X-ray photoelectron spectra, but achieving accurate results for solids has proven difficult. In this work, we demonstrate that accurate absolute core electron binding energies in both metallic and insulating solids can be obtained from periodic all-electron Δ-self-consistent-field (ΔSCF) calculations. In particular, we show that core electron binding energies referenced to the valence band maximum can be obtained as total energy differences between two (N – 1)-electron systems: one with a core hole and one with an electron removed from the highest occupied valence state. To achieve convergence with respect to the supercell size, the analogy between localized core holes and charged defects is exploited. Excellent agreement between calculated and experimental core electron binding energies is found for both metals and insulators, with a mean absolute error of 0.24 eV for the systems considered.
- Published
- 2021
4. The structure of VOPc on Cu(111) : does V=O point up, or down, or both?
- Author
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Karsten Reuter, Phil J. Blowey, Daniel Warr, Alexandra J. Ramadan, Pardeep K. Thakur, Tien-Lin Lee, David A. Duncan, Luke A. Rochford, David Phillip Woodruff, J.-H. Kang, Reinhard J. Maurer, and Giovanni Costantini
- Subjects
TP ,Materials science ,02 engineering and technology ,010402 general chemistry ,021001 nanoscience & nanotechnology ,01 natural sciences ,Local structure ,Article ,0104 chemical sciences ,Surfaces, Coatings and Films ,Electronic, Optical and Magnetic Materials ,chemistry.chemical_compound ,Crystallography ,General Energy ,Adsorption ,chemistry ,Phthalocyanine ,Point (geometry) ,Physical and Theoretical Chemistry ,0210 nano-technology ,Layer (electronics) ,QC - Abstract
The local structure of the nonplanar phthalocyanine, vanadyl phthalocyanine (VOPc), adsorbed on Cu(111) at a coverage of approximately one-half of a saturated molecular layer, has been investigated by a combination of normal-incidence X-ray standing waves (NIXSW), scanned-energy mode photoelectron diffraction (PhD), and density-functional theory (DFT), complemented by scanning tunnelling microscopy (STM). Qualitative assessment of the NIXSW data clearly shows that both “up” and “down” orientations of the molecule (with V═O pointing out of, and into, the surface) must coexist on the surface. O 1s PhD proves to be inconclusive regarding the molecular orientation. DFT calculations, using two different dispersion correction schemes, show good quantitative agreement with the NIXSW structural results for equal co-occupation of the two different molecular orientations and clearly favor the many body dispersion (MBD) method to deal with long-range dispersion forces. The calculated relative adsorption energies of the differently oriented molecules at the lowest coverage show a strong preference for the “up” orientation, but at higher local coverages, this energetic difference decreases, and mixed orientation phases are almost energetically equivalent to pure “up”-oriented phases. DFT-based Tersoff–Hamann simulations of STM topographs for the two orientations cast some light on the extent to which such images provide a reliable guide to molecular orientation.
- Published
- 2018
5. Infrared Reflection-Absorption Spectroscopy and Density Functional Theory Investigations of Ultrathin ZnO Films Formed on Ag(111)
- Author
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Christof Wöll, Yuemin Wang, Matthias Kick, Xiaojuan Yu, Karsten Reuter, and Mie Andersen
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Chemical activity ,Life sciences ,biology ,Materials science ,Absorption spectroscopy ,Infrared ,02 engineering and technology ,010402 general chemistry ,021001 nanoscience & nanotechnology ,Heterogeneous catalysis ,Photochemistry ,01 natural sciences ,0104 chemical sciences ,Surfaces, Coatings and Films ,Electronic, Optical and Magnetic Materials ,General Energy ,Reflection (mathematics) ,ddc:570 ,Reactivity (chemistry) ,Density functional theory ,Physical and Theoretical Chemistry ,0210 nano-technology - Abstract
Reactivity at metal-oxide interfaces is of fundamental importance in heterogeneous catalysis. Herein, we report a thorough surface-science study on the growth and chemical activity of ultrathin ZnO...
- Published
- 2018
6. Global materials structure search with chemically motivated coordinates\ud \ud
- Author
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Reinhard J. Maurer, Karsten Reuter, Konstantin Krautgasser, Chiara Panosetti, and Dennis Palagin
- Subjects
Structure (mathematical logic) ,Physics ,Curvilinear coordinates ,Similarity (geometry) ,010304 chemical physics ,Soft landing ,T1 ,Mechanical Engineering ,Bioengineering ,Process design ,Nanotechnology ,02 engineering and technology ,General Chemistry ,021001 nanoscience & nanotechnology ,Condensed Matter Physics ,Energy minimization ,01 natural sciences ,Feature (computer vision) ,0103 physical sciences ,General Materials Science ,0210 nano-technology ,Biological system ,Global optimization - Abstract
Identification of relevant reaction pathways in ever more complex composite materials and nanostructures poses a central challenge to computational materials discovery. Efficient global structure search, tailored to identify chemically relevant intermediates, could provide the necessary first-principles atomistic insight to enable a rational process design. In this work we modify a common feature of global geometry optimization schemes by employing automatically generated collective curvilinear coordinates. The similarity of these coordinates to molecular vibrations enhances the generation of chemically meaningful trial structures for covalently bound systems. In the application to hydrogenated Si clusters, we concomitantly observe a significantly increased efficiency in identifying low-energy structures and exploit it for an extensive sampling of potential products of silicon-cluster soft landing on Si(001) surfaces.
- Published
- 2015
7. Long-Range Periodicity of S/Au(111) Structures at Low and Intermediate Coverages
- Author
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Heriberto Fabio Busnengo, G. Zampieri, Karsten Reuter, P. N. Abufager, and M. L. Martiarena
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Chemistry ,Ciencias Físicas ,Observable ,Molecular physics ,Relative stability ,Surfaces, Coatings and Films ,Electronic, Optical and Magnetic Materials ,Surfaces ,symbols.namesake ,Crystallography ,General Energy ,Adsorption ,symbols ,Physical and Theoretical Chemistry ,Ground state ,Hamiltonian (quantum mechanics) ,Sulfur ,CIENCIAS NATURALES Y EXACTAS ,Física de los Materiales Condensados - Abstract
Through a systematic analysis based on DFT calculations, we have studied the adsorption of S atoms on Au(111) at low and intermediate coverages (θ ≤ 1/3). Our calculations predict ground state structures characterized by two periodicities: (5 × 5) and (√3 × √3)R30°. In line with experiments, the (5 × 5) periodicity seems to dominate in a much larger coverage range than the (√3 × √3)R30° one, which should be only observable in a narrow coverage window close to 1/3. In addition, our results unambiguously reveal the crucial role of S-induced substrate relaxation. Using a firstprinciples parametrized lattice-gas Hamiltonian approach, we determine lateral interactions between S atoms which allow us to provide a sound explanation for the relative stability of ground state structures. Fil: Abufager, Paula Natalia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina Fil: Zampieri, Guillermo Enrique. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Area de Energía Nuclear. Instituto Balseiro; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina Fil: Reuter, K.. Technische Universitat Munchen; Alemania Fil: Martiarena, Maria Luz. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina Fil: Busnengo, Heriberto Fabio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
- Published
- 2014
- Full Text
- View/download PDF
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