Publications in 1994


  1. J.N. Andersen, D. Hennig, E. Lundgren, M. Methfessel, R. Nyholm, and M. Scheffler,
    "Surface core-level shifts of some 4d-metal single-crystal surfaces: Experiments and ab-initio calculations", Phys. Rev. B 50, 17525-17533 (1994).
    Reprint download: pdf
  2. S.W. Biernacki,
    "The influence of temperature, isotope composition and impurities on the lattice parameter of Si", Metrologia 31, 251-254 (1994).
  3. S.W. Biernacki and M. Scheffler,
    "The influence of the isotopic composition on the thermal expansion of crystalline Si", J. Phys.: Condens. Matter 6, 4879-4884 (1994).
  4. J. Bormet, J. Neugebauer, and M. Scheffler,
    "Chemical trends and bonding mechanisms for isolated adsorbates on Al(111)", Phys. Rev. B 49, 17242-17252 (1994).
    Reprint download: pdf
  5. J. Bormet, B. Wenzien, and M. Scheffler,
    "A self-consistent surface Green-function (SSGF) method for the calculation of isolated adsorbate atoms on a semi-infinite crystal", Comput. Phys. Commun. 79, 124-142 (1994).
    Reprint download: pdf
  6. W. Brenig, A. Gross, and R. Russ,
    "Detailed balance and phonon assisted sticking in adsorption and desorption of H2/Si", Z. Phys. B 96, 231-234 (1994).
  7. N. Bunjes, N.S. Luo, P. Ruggerone, J.P. Toennies, and G. Witte,
    "Surface-phonon dispersion curves and the longitudinal resonance in Ag(001) observed by helium-atom scattering", Phys. Rev. B 50, 8897-8900 (1994).
    Reprint download: pdf
  8. K.-P. Charlé and W. Schulze,
    "Optical properties of silver clusters in dielectric matrices", In: Clusters of Atoms and Molecules II. Springer Ser. Chem. Phys., Vol. 56, Ed. H. Haberland. Springer, Heidelberg 1994, 263-271.
  9. J. Dabrowski, E. Pehlke, and M. Scheffler,
    "Calculation of the surface stress anisotropy for the buckled Si(001)(1x2) and p(2x2) surfaces", Phys. Rev. B 49, 4790-4793 (1994).
    Reprint download: pdf
  10. J. Dabrowski, E. Pehlke, and M. Scheffler,
    "Relation between the atomic structure and the surface-stress anisotropy: Calculations for the clean Si(001) surface", J. Vac. Sci. Technol. B 12, 2675-2677 (1994).
  11. D. Drakova and G. Doyen,
    "Theory of the resonance ionization of metastable helium on clean and NO-covered Pd(111) surfaces", Phys. Rev. B 49, 13787-13797 (1994).
    Reprint download: pdf
  12. D. Drakova and G. Doyen,
    "Theory of scanning tunneling microscopy of Ge(111)-(2x2)", Progress in Surf. Sci. 46, 251-274 (1994).
  13. T. Greber, K. Freihube, R. Grobecker, A. Böttcher, K. Hermann, G. Ertl, and D. Fick,
    "Nonadiabatic processes during the oxidation of Li layers", Phys. Rev. B 50, 8755-8762 (1994).
    Reprint download: pdf
  14. M. E. Grillo, C. Stampfl, and W. Berndt,
    "Low-energy electron diffraction analysis of the (sqrt 7 x sqrt 7)R19.1o-S adsorbate structure on the Pd(111) surface", Surf. Sci. 317, 84 (1994).
  15. A. Groß,
    "Surface temperature effects in dissociative adsorption: D2/Cu(111)", Surf. Sci. 314, L843-L848 (1994); 320, L68 (1994).
  16. A. Groß and W. Brenig,
    "Vibrational excitation in the scattering from an almost rigid surface: NO/diamond(110)", Surf. Sci. 302, 403-409 (1994).
  17. A. Gross, B. Hammer, M. Scheffler, and W. Brenig,
    "High-dimensional quantum dynamics of adsorption and desorption of H2 at Cu(111)", Phys. Rev. Lett. 73, 3121-3124 (1994).
    Reprint download: pdf
  18. K. Gundersen, K.W. Jacobsen, J.K. Nørskov, and B. Hammer,
    "The energetics and dynamics of H2 dissociation on Al(110)", Surf. Sci. 304, 131-144 (1994).
  19. J. Haber, R. Tokarz, and M. Witko,
    "Quantum-chemical description of the oxidation of alkylaromatic molecules on vanadium oxide catalysts", In: Studies in Surface Science and Catalysis: New Developments in Selective Oxidation, Eds. V.C. Corberán, S.V. Bellón. Elsevier, Amsterdam 1994, 739-748.
  20. B. Hammer, M. Scheffler, K.W. Jacobsen, and J.K. Nørskov,
    "Multidimensional potential energy surface for H2 dissociation over Cu(111)", Phys. Rev. Lett. 73, 1400-1403 (1994).
    Reprint download: pdf
  21. M. Heinemann and M. Scheffler,
    "The formation of a Schottky barrier: Na on GaAs(110)", In: Proc. 4th Int. Conf. on the Formation of Semiconductor Interfaces (ICFSI-4), Eds. B. Lengeler, H. Lüth, W. Mönch, J. Pollmann. World Scientific, Singapore 1994, 297-300.
  22. M. Heinemann and M. Scheffler,
    "Thick sodium overlayers on GaAs(110)", Phys. Rev. B 49, 5516-5521 (1994).
    Reprint download: pdf
  23. D. Hennig, M. Methfessel, and M. Scheffler,
    "Ab initio calculation of surface core-level shifts for transition metal surfaces", Surf. Sci. 307-309, 933-935 (1994).
    Reprint download: pdf
  24. K. Hermann, K. Freihube, T. Greber, A. Böttcher, R. Grobecker, D. Fick, and G. Ertl,
    "Dynamics of the interaction of O2 with Li surfaces", Surf. Sci. Lett. 313, L806-L810 (1994).
  25. K. Hermann and M. Witko,
    "CH3CN/alkali coadsorption at metal surfaces: model studies for alkali induced adsorbate geometry changes", Surf. Sci. 307-309, 53-59 (1994).
  26. K. Kambe and C. Stampfl,
    "Non-local pseudopotentials in the multi-slice method of calculating electron wavefunctions in crystals", Ultramicroscopy 55, 221-227 (1994).
  27. A. Kley and J. Neugebauer,
    "Atomic and electronic interface structure of the GaAs/ZnSe (001) interface", Phys. Rev. B 50, 8616-8628 (1994).
    Reprint download: pdf
  28. B. Kohler, M. Fuchs, K. Freihube, and M. Scheffler,
    "Comment on "Local exchange-correlation functional: Numerical test for atoms and ions"", Phys. Rev. A 49, 5152-5155 (1994).
    Reprint download: pdf
  29. T. Kraft, P.M. Marcus, and M. Scheffler,
    "Atomic and magnetic structure of fcc Fe/Cu(100)", Phys. Rev. B 49, 11511-11514 (1994).
    Reprint download: pdf
  30. S. Mukherjee, E. Pehlke, and J. Tersoff,
    "Calculation of temperature effects on the equilibrium crystal shape of Si near (100)", Phys. Rev. B 49, 1919-1927 (1994).
    Reprint download: pdf
  31. J. Neugebauer and M. Scheffler,
    "Alkali-metal adsorbates on aluminum (111): The interplay and competition of adsorbate-substrate and adsorbate-adsorbate interactions", Prog. Surf. Sci. 46, 295-304 (1994).
  32. S. Oppo, V. Fiorentini, and M. Scheffler,
    "Surface alloying and surfactant action of Sb on Ag(111)", Mat. Res. Soc. Symp. Proc. 317, 323-328 (1994).
  33. O. Pankratov and M. Scheffler,
    "Surface polarons and bipolarons at GaAs(110) with adsorbed alkali metals", Surf. Sci. 307-309, 1001-1006 (1994).
  34. W.-D. Schöne, W. Ekardt, and J.M. Pacheco,
    "Reintroduction of ionic structure in the self-consistent jellium model for metal clusters: Pseudopotential perturbation theory", Phys. Rev. B 50, 11079-11087 (1994).
    Reprint download: pdf
  35. C. Stampfl, J. Neugebauer, and M. Scheffler,
    "Alkali-metal adsorption on Al(111) and Al(100)", Surf. Sci. 307-309, 8-15 (1994).
  36. C. Stampfl, J. Neugebauer, and M. Scheffler,
    "Theoretical evidence for unusual bonding geometry and phase transitions of Na on Al(001)", Surf. Rev. and Lett. 1, 213-219 (1994).
    Reprint download: abs, src
  37. C. Stampfl, M. Scheffler, H. Over, J. Burchhardt, M. Nielsen, D. L. Adams, and W. Moritz,
    "LEED structural analysis of Al(111)-K(sqrt 3 x sqrt 3)R30o: Identification of stable and metastable adsorption sites", Phys. Rev. B 49, 4959-4972 (1994).
    Reprint download: pdf
  38. C. Stampfl and M. Scheffler,
    "Theoretical identification of a (2 x 2) composite double layer ordered surface alloy of Na on Al(111)", Surf. Sci. 319, L23-L28 (1994).
  39. R. Stumpf and M. Scheffler,
    "Mechanisms of self-diffusion on flat and stepped Al surfaces", Surf. Sci. 307-309, 501-506 (1994).
  40. R. Stumpf and M. Scheffler,
    "Simultaneous calculation of the equilibrium atomic structure and its electronic ground state using density-functional theory", Comput. Phys. Commun. 79, 447-465 (1994).
  41. R. Stumpf and M. Scheffler,
    "Theory of self-diffusion at and growth of Al(111)", Phys. Rev. Lett. 72, 254-257 (1994); 73, 508 (1994).
    Reprint download: pdf
    Reprint download: pdf
  42. P.R. Watson, M.A. Van Hove, and K. Hermann,
    " Atlas of Surface Structures: Vol. 1 A and 1 B", J. Phys. Chem. Ref. Data, Monograph No. 5, (American Institute of Physics, New York, 1994) 907 and 343 pages.
  43. S. Wilke, D. Hennig, and R. Löber,
    "Ab initio calculations of hydrogen adsorption on (100) surfaces of palladium and rhodium", Phys. Rev. B 50, 2548-2560 (1994).
    Reprint download: pdf
  44. S. Wilke, D. Hennig, R. Löber, M. Methfessel, and M. Scheffler,
    "Ab-initio study of hydrogen adsorption on Pd(100)", Surf. Sci. 307-309, 76-81 (1994).
  45. M. Witko and K. Hermann,
    "Selective hydrocarbon oxidation at vanadium pentoxide surfaces: Ab initio cluster model studies", In: Studies in Surface Science and Catalysis: New Developments in Selective Oxidation II, Eds. V.C. Corberán, S.V. Bellón (Elsevier, Amsterdam, 1994) 75-81.
  46. M. Witko and K. Hermann,
    "Site dependent binding of methoxy on Cu(111): Cluster model studies", J. Chem. Phys. 101, 10173-10180 (1994).
  47. M. Witko, K. Hermann, and R. Tokarz,
    "Ab initio and semiempirical cluster studies on the reactivity of the vanadium pentoxide (010) surface", J. Electron Spectrosc. Relat. Phenom. 69, 89-98 (1994).
  48. K. Yamada, T. Kraft, T. Aisaka, A. Ishii, and M. Scheffler,
    "Spin- and angle-resolved UPS spectrum calculation for ferromagnetic Nickel", Trans. Mat. Res. Soc. Jpn. 16A, 259-262 (1994).
  49. Ch. Ziegler, U. Scherz, and M. Scheffler,
    "Pressure dependences of transition energies of the As antisite and the Ga-vacancy-As-interstitial pair compared to stable and metastable EL2", Mat. Sci. Forum 143-147, 995-1000 (1994).

Ph.D. Theses

  1. T. Kraft,
    "Atomare und magnetische Struktur von Übergangsmetallen, ihren Oberflächen und dünnen Filmen" (Ph.D. Thesis, TU Berlin 1994).
  2. V. Schmid,
    "Berechnung elektronischer Eigenschaften auf Metalloberflächen chemisorbierter Atome mittels eines Green-Funktionsverfahrens" (Ph.D. Thesis, TU Berlin 1994).
  3. Ch. Ziegler,
    "Berechnung der Druckabhängigkeit tiefer Störstellen in Galliumarsenid" (Ph.D. Thesis, TU Berlin 1994).


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