Publications of Matthias Scheffler

Duplock, E. J.; Scheffler, M.; Lindan, P. J. D.: Hallmark of perfect graphene. Physical Review Letters 92, pp. 225502-1 - 225502-4 (2004)

Lee, S. M.; Lee, S.-H.; Scheffler, M.: Adsorption and diffusion of a Cl adatom on the GaAs(001)-c(8x2) ζ surface. Physical Review B 69, pp. 125317-1 - 125317-6 (2004)

Rogal, J.; Reuter, K.; Scheffler, M.: Thermodynamic stability of PdO surfaces. Physical Review B 69 (7), 075421 (2004)

Reuter, K.; Scheffler, M.: Oxide formation at the surface of late 4d transition metals: insights from first-principles atomistic thermodynamics. Applied Physics A 78, pp. 793 - 798 (2004)

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

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

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

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

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

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

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

Li, W.-X.; Stampfl, C.; Scheffler, M.: 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.; Reuter, K.; Scheffler, M.: Effect of a humid environment on the surface structure of RuO₂(110). Physical Review B 67 (20), 205424 (2003)

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

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

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

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

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

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