The NOMAD Laboratory

Novel Materials Discovery at the FHI Molecular Physics Department
of the Max-Planck-Gesellschaft


Publications of the NOMAD Laboratory

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  1. P. Bratu, W. Brenig, A. Groß, M. Hartmann, U. Höfer, P. Kratzer, and R. Russ,
    "Reaction dynamics of molecular hydrogen on silicon surfaces", Phys. Rev. B 54, 5978-5991 (1996).
    Reprint download: pdf
  2. W. Brenig, A. Gross, U. Höfer, P. Kratzer, and R. Russ,
    "Reaction dynamics of H2/Si: A 5-D model", In: Elementary Processes and Reactions on Solid Surfaces, Eds. A. Okiji, H. Kasai, K. Makoshi. Springer Ser. Solid State Sci. 121, 3 (1996).
  3. K.P. Charlé, L. König, I. Rabin, and W. Schulze,
    "The influence of CO on the surface plasmon absorption band of small silver clusters (D<=20 Å)", Z. Phys. D 36, 159-162 (1996).
  4. J.-H. Cho and M. Scheffler,
    "Ab initio pseudopotential study of Fe, Co, and Ni employing the spin-polarized LAPW approach", Phys. Rev. B 53, 10685-10689 (1996).
    Reprint download: pdf
  5. R. Di Felice, J.E. Northrup, and J. Neugebauer,
    "Energetics of AIN thin films and the implications for epitaxial growth on SiC", Phys. Rev. B 54, R17351-R17354 (1996).
    Reprint download: pdf
  6. M.V. Ganduglia-Pirovano, V. Natoli, M. H. Cohen, J. Kudrnovsky, and I. Turek,
    "Potential, core-level, and d band shifts at transition-metal surfaces", Phys. Rev. B 54, 8892-8898 (1996).
    Reprint download: pdf
  7. A. Gross,
    "Dynamical quantum processes of molecular beams at surfaces: Dissociative adsorption of hydrogen on metal surfaces", Surf. Sci. 363, 1-10 (1996).
    Reprint download: pdf
  8. A. Gross, M. Bockstedte, and M. Scheffler,
    "Ab initio Molecular Dynamics Study of D2 Desorption from Si(100)", In: Proc. 23rd Int. Conf. on the Physics of Semiconductors, Eds. M. Scheffler, R. Zimmermann. World Scientific, Singapore 1996, 951-954.

  9. A. Gross and M. Scheffler,
    "Gross and Scheffler Reply", Phys. Rev. Lett. 77, 405 (1996).
    Reprint download: pdf
  10. A. Gross and M. Scheffler,
    "Influence of molecular vibrations on dissociative adsorption", Chem. Phys. Lett. 256, 417-423 (1996).
    Reprint download: pdf
  11. A. Gross and M. Scheffler,
    "Scattering of hydrogen molecules from a reactive surface: strong off-specular and rotationally inelastic diffraction", Chem. Phys. Lett. 263, 567-573 (1996).
    Reprint download: pdf
  12. A. Gross, S. Wilke, and M. Scheffler,
    "Six-dimensional quantum dynamics of adsorption and desorption of H2 at Pd(100): no need for a molecular precursor adsorption state", Surf. Sci. 357-358, 614-618 (1996).
    Reprint download: pdf
  13. D. Hennig, M.V. Ganduglia-Pirovano, and M. Scheffler,
    "Adlayer core-level shifts of admetal monolayers on transition metal substrates and their relation to the surface chemical reactivity", Phys. Rev. B 53, 10344-10347 1996.
    Reprint download: pdf
  14. K. Hermann, A. Michalak, and M. Witko,
    "Cluster model studies on oxygen sites at the (010) surfaces of V2O5 and MoO3", Catalysis Today 32, 321-327 (1996).
    Reprint download: pdf
  15. K. Hermann, M. Witko, and A. Michalak,
    "Geometry of acetylene adsorbed on Cu(111): Theoretical cluster studies", Z. Phys. Chem. 197, 219-235 (1996).
  16. A. Kley and M. Scheffler,
    "Diffusivity of Ga and Al adatoms on GaAs(001)", In: Proc. 23rd Int. Conf. on the Physics of Semiconductors, Eds. M. Scheffler, R. Zimmermann. World Scientific, Singapore 1996, 1031-1034.

  17. B. Kohler, P. Ruggerone, and M. Scheffler,
    "Anomalies in He atom scattering spectra of the H-covered Mo(110) and W(110) surfaces", Surf. Sci. 368, 213-221 (1996).
    Reprint download: pdf
  18. B. Kohler, P. Ruggerone, M. Scheffler, and E. Tosatti,
    "Enhanced electron-phonon coupling at the Mo and W(110) surfaces induced by adsorbed hydrogen", Z. Phys. Chem. 197, 193-202 (1996).

  19. B. Kohler, S. Wilke, M. Scheffler, R. Kouba, and C. Ambrosch-Draxl,
    "Force calculation and atomic-structure optimization for the full-potential linearized augmented plane-wave code WIEN", Comput. Phys. Commun. 94, 31-48 (1996).
    Reprint download: pdf
  20. N.S. Luo, P. Ruggerone, and J.P. Toennies,
    "Theory of surface vibrations in epitaxial thin films", Phys. Rev. B.54, 5051-5063 (1996).
    Reprint download: pdf
  21. T. Mattila, A.P. Seitsonen, and R.M. Nieminen,
    "Ab initio study of nitrogen antisites in GaN and AIN", In: III-V Nitride Materials and Processes, Eds. T.D. Moustakas, J.P. Dismukes, S.J. Pearton. Electrochemical Society, Pennington 1996, p. 205.
  22. T. Mattila, A.P. Seitsonen, and R.M. Nieminen,
    "Large atomic displacements associated to the nitrogen antisite in GaN", Phys. Rev. B. 54, 1474-1477 (1996).
    Reprint download: pdf
  23. A. Michalak, K. Hermann, and M. Witko,
    "Reactive oxygen sites at MoO3 surfaces: Ab initio cluster model studies", Surf. Sci. 366, 323-336 (1996).
    Reprint download: pdf
  24. N. Moll, A. Kley, E. Pehlke, and M. Scheffler,
    "GaAs equilibrium crystal shape from first-principles", Phys. Rev. B 54, 8844-8855 (1996).
    Reprint download: pdf
  25. J. Neugebauer and C.G. Van de Walle,
    "Role of defects and impurities in doping of GaN", In: Proc. 23rd Int. Conf. on the Physics of Semiconductors, Eds. M. Scheffler, R. Zimmermann. World Scientific, Singapore 1996, 2849-2856.

  26. J.M. Pacheco, W. Ekardt, and W.-D. Schöne,
    "Role of self-interaction effects in the geometry optimization of small metal clusters", Europhys. Lett. 34, 13-18 (1996).

  27. J. M. Pacheco, W. Ekardt, and W.D. Schöne,
    "Reintroducing the ionic structure in the jellium model for metal clusters: Pseudopotential perturbation theory", Surf. Rev. and Lett. 3, 313-316 (1996).
  28. E. Pehlke,
    "Surface stress and the mesoscopic structure of solid surfaces", In: Thermodynamics of Surfaces, Eds. W. Muschik, C. Papenfuss. TUB-Dokumentation Berlin 1996, Wissenstransfer Heft 2, 144-163.
  29. E. Pehlke, N. Moll, and M. Scheffler,
    "The equilibrium shape of InAs quantum dots grown on a GaAs(001) substrate", In: Proc. 23rd Int. Conf. on the Physics of Semiconductors, Eds. M. Scheffler, R. Zimmermann. World Scientific, Singapore 1996, 1301-1304.

  30. M. Petersen, S. Wilke, P. Ruggerone, B. Kohler, and M. Scheffler,
    "Scattering of rare-gas atoms at a metal surface: Evidence of anticorrugation of the helium-atom potential-energy surface and the surface electron density", Phys. Rev. Lett. 76, 995-998 (1996).
    Reprint download: pdf
  31. C. Ratsch, P. Smilauer, D.D. Vvedensky, and A. Zangwill,
    "Mechanism for coherent island formation during heteroepitaxy", J. Phys. I France 6, 575-581 (1996).
  32. W.-D. Schöne, W. Ekardt, and J.M. Pacheco,
    "Anisotropic effects in the optical spectra of magic metal clusters: the role of ionic structure", Z. Phys. D 36, 65-67 (1996).
  33. M. Scheffler, V. Fiorentini, and S. Oppo,
    "Homoepitaxial growth of metals and the role of surfactants", In: Surface Science: Principles and Current Applications, Eds. R.J. MacDonald, E.C. Taglauer, K.R. Wandelt. Springer, Berlin 1996, 219-231.
  34. G. Schwarz,
    "Theoretische Untersuchungen zu Leerstellen auf der (110)-Oberfläche von GaP", (Diploma Thesis, TU Berlin 1996).
  35. C. Stampfl,
    "Density functional theory study of Na at Al(111) and O at Ru(0001)", Surf. Rev. and Lett. 3, 1567-1577 (1996).
    Download: pdf

  36. C. Stampfl and M. Scheffler,
    "Theoretical study of O adlayers on Ru(0001)", Phys. Rev. B 54, 2868-2872 (1996).
    Reprint download: pdf
  37. C. Stampfl, S. Schwegmann, H. Over, M. Scheffler, and G. Ertl,
    "Structure and stability of a high-coverage (1x1) oxygen phase on Ru(0001)", Phys. Rev. Lett. 77, 3371-3374 (1996).
    Reprint download: pdf
  38. R. Stumpf and M. Scheffler,
    "Ab-initio calculations of energies and self-diffusion on flat and stepped surfaces of Al and their implications on crystal growth", Phys. Rev. B 53, 4958-4973 (1996).
    Reprint download: pdf
  39. G. Vielsack and W. Weber,
    "Search for negative U in the Ba1-xKxBi1-yPbyO3 system using constrained density-functional theory", Phys. Rev. B 54, 6614-6623 (1996).
    Reprint download: pdf
  40. S. Wilke, M.H. Cohen, and M. Scheffler,
    "Local isoelectronic reactivity of solid surfaces", Phys. Rev. Lett. 77, 1560-1564 (1996).
    Reprint download: pdf
  41. S. Wilke and M. Scheffler,
    "Mechanism of poisoning the catalytic activity of Pd(100) by a sulfur adlayer", Phys. Rev. Lett. 76, 3380-3383 (1996).
    Reprint download: pdf
  42. S. Wilke and M. Scheffler,
    "Potential energy surface for H2 dissociation over Pd(100)", Phys. Rev. B 53, 4926-4932 (1996).
    Reprint download: pdf
  43. B. D. Yu, and M. Scheffler,
    "Anisotropy of growth of the close-packed surfaces of silver", Phys. Rev. Lett. 77, 1095-1098 (1996).
    Reprint download: pdf