Prof. Dr. Matthias Scheffler - Publications

2227 First-principles supercell calculations of small polarons with proper account for long-range polarization effects S. Kokott, S. V. Levchenko, P. Rinke, M. Scheffler New Journal of Physics 2018, 10.1088/1367-2630/aaaf44

2226 Theoretical evidence for unexpected O-rich phases at corners of MgO surfaces S. Bhattacharya, D. Berger, K. Reuter, L. M. Ghiringhelli, S. V. Levchenko Physical Review Materials 2017, 1, 10.1103/PhysRevMaterials.1.071601

2159 Li/MgO Catalysts Doped with Alio-valent Ions. Part II: Local Topology Unraveled by EPR/NMR and DFT Modeling U. Simon, S. Alarcón Villaseca, H. Shang, S. V. Levchenko, S. Arndt, J. D. Epping, O. Görke, M. Scheffler, R. Schomäcker, J. van Tol, A. Ozarowski, K. P. Dinse ChemCatChem 2017, 9, 3597–3610, 10.1002/cctc.201700610

2089 CH2Stabilized at Steps on Ru(0001) by Coadsorbates H. Kirsch, X. Zhao, Z. Ren, S. V. Levchenko, R. K. Campen The Journal of Physical Chemistry C 2016, 120, 24724–24733, 10.1021/acs.jpcc.6b07088

2088 Ni Substitutional Defects in Bulk and at the (001) Surface of MgO from First-Principles Calculations A. Mazheika, S. V. Levchenko The Journal of Physical Chemistry C 2016, 120, 26934–26944, 10.1021/acs.jpcc.6b09505

1903 Strengthening gold–gold bonds by complexing gold clusters with noble gases L. M. Ghiringhelli, S. V. Levchenko Inorganic Chemistry Communications 2015, 55, 153–156, 10.1016/j.inoche.2015.03.010

1902 Interaction of Water with the CaO(001) Surface Y. Fujimori, X. Zhao, X. Shao, S. V. Levchenko, N. Nilius, M. Sterrer, H. J. Freund The Journal of Physical Chemistry C 2016, 120, 5565–5576, 10.1021/acs.jpcc.6b00433

1901 Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework S. V. Levchenko, X. Ren, J. Wieferink, R. Johanni, P. Rinke, V. Blum, M. Scheffler Computer Physics Communications 2015, 192, 60–69, 10.1016/j.cpc.2015.02.021

1682 Defect complexes in Li-doped MgO N. A. Richter, F. Stavale, S. V. Levchenko, N. Nilius, H. J. Freund, M. Scheffler Physical Review B 2015, 91, 195305– 10.1103/PhysRevB.91.195305

1646 Formation of Water Chains on CaO(001): What Drives the 1D Growth? X. Zhao, X. Shao, Y. Fujimori, S. Bhattacharya, L. M. Ghiringhelli, H. J. Freund, M. Sterrer, N. Nilius, S. V. Levchenko J. Phys. Chem. Lett. The Journal of Physical Chemistry Letters 2015, 6, 1204–1208, 10.1021/acs.jpclett.5b00223

1341 Stability and Metastability of Clusters in a Reactive Atmosphere: Theoretical Evidence for Unexpected Stoichiometries of Mg_{M}O_{x} S. Bhattacharya, S. V. Levchenko, L. M. Ghiringhelli, M. Scheffler Physical Review Letters 2013, 111, 135501–5, 10.1103/PhysRevLett.111.135501

1168 Concentration of Vacancies at Metal-Oxide Surfaces: Case Study of MgO(100) N. A. Richter, S. Sicolo, S. V. Levchenko, J. Sauer, M. Scheffler Physical Review Letters 2013, 111, 045502–5 pages, 10.1103/PhysRevLett.111.045502

1141 Not so loosely bound rare gas atoms: finite-temperature vibrational fingerprints of neutral gold-cluster complexes L. M. Ghiringhelli, P. Gruene, J. T. Lyon, D. M. Rayner, G. Meijer, A. Fielicke, M. Scheffler New Journal of Physics 2013, 15, 83003– 10.1088/1367-2630/15/8/083003

1050 Au_N clusters (N=1--6) supported on MgO(100) surfaces: Effect of exact exchange and dispersion interactions on adhesion energies L. O. Paz-Borbon, G. Barcaro, A. Fortunelli, S. Levchenko Physical Review B 2012, 85, 155409–155420, 10.1103/PhysRevB.85.155409

958 Die CO-Oxidation als Modellreaktion für heterogene Prozesse H. J. Freund, G. Meijer, M. Scheffler, R. Schlögl, M. Wolf Angewandte Chemie 2011, 50, 10242–10275, 10.1002/ange.201101378

957 CO oxidation as a prototypical reaction for heterogeneous processes H. J. Freund, G. Meijer, M. Scheffler, R. Schlögl, M. Wolf Angewandte Chemie International Edition 2011, 50, 10064–10094, 10.1002/anie.201101378

698 Temperature-dependent morphology, magnetic and optical properties of Li-doped MgO P. Myrach, N. Nilius, S. V. Levchenko, A. Gonchar, T. Risse, K. P. Dinse, L. A. Boatner, W. Frandsen, R. Horn, H. J. Freund, R. Schlögl, M. Scheffler ChemCatChem 2010, 2, 854–862, 10.1002/cctc.201000083

664 A Critical Assessment of Li/MgO-Based Catalysts for the Oxidative Coupling of Methane. S. Arndt, G. Laugel, S. Levchenko, R. Horn, M. Baerns, M. Scheffler, R. Schlögl, R. Schomäcker Catalysis Reviews-Science and Engineering 2011, 53, 424–514, 10.1080/01614940.2011.613330

243 Theory of electron-phonon interactions on nanoscales: semiconductor surfaces and two dimensional electron gases N. Bücking, S. Butscher, M. Richter, C. Weber, S. Declair, M. Woerner, K. Reimann, P. Kratzer, M. Scheffler, A. Knorr Ultrafast phenomena in semiconductor and nanostructure materials (J-J. Song, K-T. Tsen, M. Betz, A.Y. Elezzabi - SPIE Society of Photo-Optical Instrumentation Engi) SPIE SPIE 2008, 89209–89209,

14 Linking density functional and density-matrix theory: Picosecond electron relaxation at the Si(100) surface N. Bücking, P. Kratzer, M. Scheffler, A. Knorr Physical Review B 2008, 77, 233305–233305, 10.1103/PhysRevB.77.233305