Publications of Matthias Scheffler

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).

Wang, X.-G., J.R. Smith and M. Scheffler: Adhesion of copper and alumina from first principles. Journal of the American Ceramic Society 86 (4), 696–700 (2003).

Reuter, K. and M. Scheffler: Composition, structure, and stability of RuO₂(110) as a function of oxygen pressure. Physical Review B 65 (3), 035406 (2002).

Erwin, S.C., S.-H. Lee and M. Scheffler: First-principles study of nucleation, growth, and interface structure on Fe/GaAs. Physical Review B 65 (20), 205422 (2002).

Fichthorn, K.A., M.L. Merrick and M. Scheffler: A kinetic Monte Carlo investigation of island nucleation and growth in thin-film epitaxy in the presence of substrate-mediated interactions. Applied Physics A 75, 17–23 (2002).

Filippi, C., S.B. Healy, P. Kratzer, E. Pehlke and M. Scheffler: Quantum Monte Carlo calculations of H₂ dissociation on Si(001). Physical Review Letters 89 (16), 166102 (2002).

Fuchs, M., J.L.F. Da Silva, C. Stampfl, J. Neugebauer and M. Scheffler: Cohesive properties of group-III nitrides: A comparative study of all-electron and pseudopotential calculations using the generalized gradient approximation. Physical Review B 65 (24), 245212 (2002).

Ganduglia-Pirovano, M.V., K. Reuter and M. Scheffler: Stability of subsurface oxygen at Rh(111). Physical Review B 65 (24), 245426 (2002).