Publications
Publications of the NOMAD Laboratory
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1994
Articles
- 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 - S.W. Biernacki,
"The influence of temperature, isotope composition and impurities on the lattice parameter of Si", Metrologia 31, 251-254 (1994). - 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). - 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 - 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 - 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). - 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 - 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. - 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 - 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). - 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 - D. Drakova and G. Doyen,
"Theory of scanning tunneling microscopy of Ge(111)-(2x2)", Progress in Surf. Sci. 46, 251-274 (1994). - 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 - 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). - A. Groß,
"Surface temperature effects in dissociative adsorption: D2/Cu(111)", Surf. Sci. 314, L843-L848 (1994); 320, L68 (1994). - A. Groß and W. Brenig,
"Vibrational excitation in the scattering from an almost rigid surface: NO/diamond(110)", Surf. Sci. 302, 403-409 (1994). - 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 - 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). - 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. - 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 - 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. - M. Heinemann and M. Scheffler,
"Thick sodium overlayers on GaAs(110)", Phys. Rev. B 49, 5516-5521 (1994).
Reprint download: pdf - 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 - 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). - 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). - K. Kambe and C. Stampfl,
"Non-local pseudopotentials in the multi-slice method of calculating electron wavefunctions in crystals", Ultramicroscopy 55, 221-227 (1994). - 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 - 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 - 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 - T. Kraft,
"Atomare und magnetische Struktur von Übergangsmetallen, ihren Oberflächen und dünnen Filmen" (Ph.D. Thesis, TU Berlin 1994). - 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 - 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). - 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). - O. Pankratov and M. Scheffler,
"Surface polarons and bipolarons at GaAs(110) with adsorbed alkali metals", Surf. Sci. 307-309, 1001-1006 (1994). - 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 - V. Schmid,
"Berechnung elektronischer Eigenschaften auf Metalloberflächen chemisorbierter Atome mittels eines Green-Funktionsverfahrens" (Ph.D. Thesis, TU Berlin 1994). - C. Stampfl, J. Neugebauer, and M. Scheffler,
"Alkali-metal adsorption on Al(111) and Al(100)", Surf. Sci. 307-309, 8-15 (1994). 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).
https://doi.org/10.1142/S0218625X94000217- 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 - 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). - R. Stumpf and M. Scheffler,
"Mechanisms of self-diffusion on flat and stepped Al surfaces", Surf. Sci. 307-309, 501-506 (1994). - 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). - 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 - 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. - 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 - 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). - 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. - M. Witko and K. Hermann,
"Site dependent binding of methoxy on Cu(111): Cluster model studies", J. Chem. Phys. 101, 10173-10180 (1994). - 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). - 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). 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).Ch. Ziegler,
"Berechnung der Druckabhängigkeit tiefer Störstellen in Galliumarsenid" (Ph.D. Thesis, TU Berlin 1994).