Publications of Matthias Scheffler

Sun, Q., K. Reuter and M. Scheffler: Hydrogen adsorption at RuO₂(110): Density-functional calculations. Physical Review B 70, 235402–1-235402–12 (2004).

Yu, D. and M. Scheffler: First-principles study of low-index surfaces of lead. Physical Review B 70, 155417–1-155417–8 (2004).

Penev, E., P. Kratzer and M. Scheffler: Atomic structure of the GaAs(001)-c(4 x 4) surface: first-principles evidence for diversity of heterodimer motifs. Physical Review Letters 93 (14), 146102–1-146102–4 (2004).

Reuter, K., D. Frenkel and M. Scheffler: The steady state of heterogeneous catalysis, studied by first-principles statistical mechanics. Physical Review Letters 93, 116105–1-116105–4 (2004).

Todorova, M., K. Reuter and M. Scheffler: Oxygen overlayers on Pd(111) studied by density functional theory. The Journal of Physical Chemistry B 108 (38), 14477–14483 (2004).

Fielicke, A., A. Kirilyuk, C. Ratsch, J. Behler, M. Scheffler, G.von Helden and G. Meijer: Structure Determination of Isolated Metal Clusters via Far-Infrared Spectroscopy. Physical Review Letters 93 (2), 023401 (2004).

Wu, H., M. Hortamani, P. Kratzer and M. Scheffler: First-principles study of ferromagnetism in epitaxial Si-Mn thin films on Si(001). Physical Review Letters 92, 23 (2004).

Fichthorn, K. and M. Scheffler: A step up to self-assembly. Nature 429 (6992), 617–618 (2004).

Ireta, J., J. Neugebauer and M. Scheffler: On the accuracy of DFT for describing hydrogen bonds: Dependence on the bond directionality. The Journal of Physical Chemistry A 108 (26), 5692–5698 (2004).

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

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

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

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

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).