Publications of Matthias Scheffler

Lundgren, E., J. Gustafson, A. Mikkelsen, J.N. Andersen, A. Stierle, H. Dosch, M. Todorova, J. Rogal, K. Reuter and M. Scheffler: Kinetic hindrance during the initial oxidation of Pd(100) at ambient pressures. Physical Review Letters 92, 046101–1-046101–4 (2004).

Lorenz, S., A. Groß and M. Scheffler: Representing high-dimensional potential-energy surfaces for reactions at surfaces by neural networks. Chemical Physics Letters 395 (4-6), 210–215 (2004).

Penev, E., S. Stojkovic, P. Kratzer and M. Scheffler: Anisotropic diffusion of In adatoms on pseudomorphic In_xGa_1-xAs(001) films: First-principles total energy calculations. Physical Review B 69, 115335–1-115335–10 (2004).

Santoprete, R., B. Koiller, R.B. Capaz, P. Kratzer, Q.K.K. Liu and M. Scheffler: Tight-binding study of the influence of the strain on the electronic properties of InAs/GaAs quantum dots. Physical Review B 68, 235311–1-235311–9 (2003).

Todorova, M., E. Lundgren, V. Blum, A. Mikkelsen, S. Gray, J. Gustafson, M. Borg, J. Rogal, K. Reuter, J.N. Andersen and M. Scheffler: The Pd(100)-(√5 x √5)R27º-O surface oxide revisited. Surface Science 541, 101–112 (2003).

Fichthorn, K.A., M.L. Merrick and M. Scheffler: Nanostructures at surfaces from substrate-mediated interactions. Physical Review B 68, 041404(R)-1–041404(R)-4 (2003).

Reuter, K. and M. Scheffler: Composition and structure of the RuO₂(110) surface in an O₂ and CO environment: Implications for the catalytic formation of CO₂. Physical Review B 68 (4), 045407 (2003).

Scharoch, P., J. Neugebauer and M. Scheffler: Al(111)-(√3 x √3)R30: On-top versus substitutional adsorption for Rb and K. Physical Review B 68, 035403–1-035403–5 (2003).

Li, W.-X., C. Stampfl and M. Scheffler: Why is a noble metal catalytically active? The role of the O-Ag interaction in the function of silver as an oxidation catalyst. Physical Review Letters 90 (25), 256102 (2003).

Sun, Q., K. Reuter and M. Scheffler: Effect of a humid environment on the surface structure of RuO₂(110). Physical Review B 67 (20), 205424 (2003).

Wang, J., C.Y. Fan, Q. Sun, K. Reuter, K. Jacobi, M. Scheffler and G. Ertl: Surface coordination chemistry: Dihydrogen versus hydride complexes on RuO₂(110). Angewandte Chemie 115 (19), 2201–2204 (2003).

Wang, J., C.Y. Fan, Q. Sun, K. Reuter, K. Jacobi, M. Scheffler and G. Ertl: Surface coordination chemistry: Dihydrogen versus hydride complexes on RuO₂(110). Angewandte Chemie International Edition 42 (19), 2151–2154 (2003).

Da Silva, J.L.F., C. Stampfl and M. Scheffler: Adsorption of Xe atoms on metal surfaces: New insights from first-principles calculations. Physical Review Letters 90 (6), 066104 (2003).

Ireta, J., J. Neugebauer, M. Scheffler, A. Rojo and M. Galván: Density functional theory study of the cooperativity of hydrogen bonds in finite and infinite α-helices. The Journal of Physical Chemistry B 107 (6), 1432–1437 (2003).

Kratzer, P., E. Penev and M. Scheffler: Understanding the growth mechanisms of GaAs and InGaAs thin films by employing first-principles calculations. Applied Surface Science 216 (1-4), 436–446 (2003).

Li, W., C. Stampfl and M. Scheffler: Subsurface oxygen and surface oxide formation at Ag(111): A density-functional theory investigation. Physical Review B 67 (4), 045408 (2003).

Li, W.-X., C. Stampfl and M. Scheffler: Insights into the function of silver as an oxidation catalyst by ab initio atomistic thermodynamics. Physical Review B 68 (16), 165412 (2003).

Neugebauer, J., T.K. Zywietz, M. Scheffler, J.E. Northrup, H. Chen and R.M. Feenstra: Adatom kinetics on and below the surface: The existence of a new diffusion channel. Physical Review Letters 90 (5), 056101–1-056101–4 (2003).

Pentcheva, R., K.A. Fichthorn, M. Scheffler, T. Bernhard, R. Pfandzelter and H. Winter: Non-Arrhenius behavior of the island density in metal heteroepitaxy: Co on Cu(001). Physical Review Letters 90 (7), 076101–1-076101–4 (2003).

Reuter, K. and M. Scheffler: First-principles atomistic thermodynamics for oxidation catalysis: Surface phase diagrams and catalytically interesting regions. Physical Review Letters 90 (4), 046103 (2003).