Publications
Publications of the NOMAD Laboratory
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1996
Articles
- 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).
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- 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).
- 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).
- 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).
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- 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).
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- 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).
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- A. Gross,
"Dynamical quantum processes of molecular beams at surfaces: Dissociative adsorption of hydrogen on metal surfaces", Surf. Sci. 363, 1-10 (1996).
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- 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.
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- A. Gross and M. Scheffler,
"Gross and Scheffler Reply", Phys. Rev. Lett. 77, 405 (1996).
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- A. Gross and M. Scheffler,
"Influence of molecular vibrations on dissociative adsorption", Chem. Phys. Lett. 256, 417-423 (1996).
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- 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).
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- 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).
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- 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.
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- 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).
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- K. Hermann, M. Witko, and A. Michalak,
"Geometry of acetylene adsorbed on Cu(111): Theoretical cluster studies", Z. Phys. Chem. 197, 219-235 (1996).
- 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.
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- 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).
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- 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).
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- 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).
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- N.S. Luo, P. Ruggerone, and J.P. Toennies,
"Theory of surface vibrations in epitaxial thin films", Phys. Rev. B.54, 5051-5063 (1996).
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- 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.
- 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).
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- A. Michalak, K. Hermann, and M. Witko,
"Reactive oxygen sites at MoO3 surfaces: Ab initio cluster model studies", Surf. Sci. 366, 323-336 (1996).
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- N. Moll, A. Kley, E. Pehlke, and M. Scheffler,
"GaAs equilibrium crystal shape from first-principles", Phys. Rev. B 54, 8844-8855 (1996).
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- 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.
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- 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).
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- 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).
- 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.
- 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.
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- 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).
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- 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).
- 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).
- 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.
- G. Schwarz,
"Theoretische Untersuchungen zu Leerstellen auf der (110)-Oberfläche von GaP", (Diploma Thesis, TU Berlin 1996).
- C. Stampfl,
"Density functional theory study of Na at Al(111) and O at Ru(0001)", Surf. Rev. and Lett. 3, 1567-1577 (1996).
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- C. Stampfl and M. Scheffler,
"Theoretical study of O adlayers on Ru(0001)", Phys. Rev. B 54, 2868-2872 (1996).
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- 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).
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- 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).
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- 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).
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- S. Wilke, M.H. Cohen, and M. Scheffler,
"Local isoelectronic reactivity of solid surfaces", Phys. Rev. Lett. 77, 1560-1564 (1996).
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- 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).
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- S. Wilke and M. Scheffler,
"Potential energy surface for H2 dissociation over Pd(100)", Phys. Rev. B 53, 4926-4932 (1996).
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- B. D. Yu, and M. Scheffler,
"Anisotropy of growth of the close-packed surfaces of silver", Phys. Rev. Lett. 77, 1095-1098 (1996).
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