Publications
Publications of the NOMAD Laboratory
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2003
Articles
Ch. Adelmann, J. Brault, G. Mula, B. Daudin, L. Lymperakis, and J. Neugebauer,
"Gallium adsorption on (0001) GaN surfaces" (9 pages). Phys. Rev. B 67, 165419 (2003).
- Z. Chen, H. Jiao, G. Seifert, A.H.C. Horn, D.K. Yu, T. Clark, W. Thiel, P. von Ragué Schleyer,
"The structure and stability of Si60 and Ge60 cages: A computational study", J. Comput. Chem. 24, 948-953 (2003).
- I. Czekaj, K. Hermann, and M. Witko,
"Ab initio density functional theory studies on oxygen stabilization at the V2O3(0001) surface". Surf. Sci. 545, 85-98 (2003).
- I. Czekaj, K. Hermann, M. Witko,
"Relaxation and electronic structure of the V2O3(0001) surface: ab initio cluster model studies". Surf. Sci. 525, 33-45 (2003).
- I. Czekaj, M. Witko, K. Hermann,
"Oxygen adsorption at the V2O3(0001) surface: DFT cluster model studies". Annals of the Polish Chemical Society 2003, Vol. 2, Part III, 899-903. ISBN 83-901844-8-6..
- I. Czekaj, M. Witko, K. Hermann,
"Structure and electronic properties of the V2O3(0001) surface: ab initio density functional theory cluster studies". Surf. Sci. 525, 46-56 (2003).
A. L. da Rosa,
"Dichtefunktionaltheoretische Untersuchungen zu Anti-Surfactants auf Galliumnitridoberflächen". TU Berlin 2003.
- J. L.F. Da Silva, C. Stampfl, and M. Scheffler,
"Adsorption of Xe atoms on metal surfaces: New insights from first-principles calculations". Phys. Rev. Lett. 90, 066104 (2003).
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- D. Domínguez-Ariza, C. Sousa, N.M. Harrison, M.V. Ganduglia-Pirovano, F. Illas,
"Effect of surface model on the theoretical description of the chemisorption of atomic hydrogen on Cu(0 0 1)". Surf. Sci. 522, 185-197 (2003).
[Reprint download: pdf
- K.A. Fichthorn, M.L. Merrick, and M. Scheffler,
"Nanostructures at surfaces from substrate-mediated interactions" (4 pages). Phys. Rev. B 68, 041404(R) (2003).
[Reprint download: pdf
- G. Fratesi, G.P. Brivio, P. Rinke, and R.W. Godby,
"Image resonance in the many-body density of states at a metal surface "(5 pages). Phys. Rev. B 68, 195404 (2003).
[Reprint download: pdf
- K. Hermann, I. Czekaj, and M. Witko,
"Importance of relaxation on the electronic structure of differently terminated vanadium sesquioxide surfaces: ab initio DFT studies". In: Proc. 18th North American Catalysis Society Meeting (NACS 2003), National Science Foundation, The North American Catalysis Society (June 1, 2003), 138.
- K. Hermann and K. Reuter,
"Theoretische Bausteine zum Verständnis katalytischer Reaktionen an Übergangsmetall-Oxidoberflächen". MPG Jahrbuch 2003, CD version.
- J. Ireta, 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". J. Phys. Chem. B 107, 1432-1437 (2003); J. Phys. Chem. B 107, 9616 (2003).
[Reprint download: pdf
- C. Kolczewski and K. Hermann,
"Identification of oxygen sites at the V2O5 surface by core-level electron spectroscopy: Ab initio cluster studies". J. Chem. Phys. 118, 7599-7610 (2003).
- P. Kratzer, E. Penev, and M. Scheffler,
"Understanding the growth mechanisms of GaAs and InGaAs thin films by employing first-principles calculations". Appl. Surf. Sci. 216, 436-446 (2003).
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- C.D. Lee, Y. Dong, R.M. Feenstra, J.E. Northrup, and J. Neugebauer,
"Reconstructions of the AlN(0001) surface" (11 pages). Phys. Rev. B 68, 205317 (2003).#C.D. Lee, R.M. Feenstra, J.E. Northrup, L. Lymperakis, and J. Neugebauer,
"Morphology and surface reconstructions of GaN(1100)". Appl. Phys. Lett. 82, 1793-1795 (2003).
- C.D. Lee, R.M. Feenstra, J.E. Northrup, L. Lymperakis, and J. Neugebauer,
"Morphology and surface reconstructions of m-plane GaN". Mat. Res. Soc. Symp. Proc. 743, L.4.1.1 (2003).
- W.X. Li, C. Stampfl, and M. Scheffler,
"Insights into the function of silver as an oxidation catalyst by ab initio atomistic thermodynamics" (15 pages). Phys. Rev. B 68, 165412 (2003).
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- W.X. Li, C. Stampfl, and M. Scheffler,
"Subsurface oxygen and surface oxide formation at Ag(111): A density-functional theory investigation" (16 pages). Phys. Rev. B 67, 045408 (2003).
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- W.X. Li, 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". Phys. Rev. Lett. 90, 256102 (2003).
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- L. Mandreoli, J. Neugebauer, R. Kunert, and E. Schöll,
"Adatom density kinetic Monte Carlo: A hybrid approach to perform epitaxial growth simulations "(9 pages). Phys. Rev. B 68, 155429 (2003).
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- J. Neugebauer,
"Surface structure and adatom kinetics of group-III nitrides". In: Nitride Semiconductors, Handbook on Materials and Devices. (Eds.) P. Ruterana, M. Albrecht, J. Neugebauer. WILEY-VCH Verlag GmbH & Co. KgaA, Weinheim 2003, 295-318. ISBN 3-527-40387-6.
- J. Neugebauer,
"Surfactants and antisurfactants on group-III-nitride surfaces". phys. stat. sol. (c) 0, No. 6, 1651-1667 (2003).
- J. Neugebauer, 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". Phys. Rev. Lett. 90, 056101 (2003).
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- R. Pentcheva, 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)". Phys. Rev. Lett. 90, 076101 (2003).
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- K. Reuter and M. Scheffler,
"Composition and structure of the RuO2(110) surface in an O2 and CO environment: Implications for the catalytic formation of CO2" (11 pages). Phys. Rev. B 68, 045407 (2003).
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- K. Reuter and M. Scheffler,
"First-principles atomistic thermodynamics for oxidation catalysis: Surface phase diagrams and catalytically interesting regions". Phys. Rev. Lett. 90, 046103 (2003).
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- P. Ruterana, M. Albrecht, J. Neugebauer (Eds.),
"Nitride Semiconductors". Handbook on Materials and Devices, WILEY-VCH Verlag GmbH & Co. KgaA, Weinheim 2003, 664 p. ISBN 3-527-40387-6.
- R. Santoprete, B. Koiller, R.B. Capaz, P. Kratzer, Q.K.K. Liu, and M. Scheffler,
"Tight-binding study of the influence of the strain on the electronic properties of InAs/GaAs quantum dots" (9 pages). Phys. Rev. B 68, 235311 (2003).
abs,src,ps, European mirror: abs,src,ps
- P. Scharoch, J. Neugebauer, and M. Scheffler,
"Al(111)-(√3 x √3)R30: On-top versus substitutional adsorption for Rb and K" (5 pages). Phys. Rev. B 68, 035403 (2003).
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- M. Scheffler, P. Weinberger (Eds.),
"Walter Kohn - Personal Stories and Anecdotes Told by Friends and Collaborators". Springer-Verlag, Berlin Heidelberg New York 2003, 309 p. ISBN 3-540-00805-5.
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- Q. Sun, K. Reuter, and M. Scheffler,
"Effect of a humid environment on the surface structure of RuO2(110)" 7 pages. Phys. Rev. B 67, 205424 (2003).
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- M. Todorova, E. Lundgren, V. Blum, A. Mikkelsen, S. Gray, J. Gustafson, M. Borg, J. Rogal, K. Reuter, J.N. Andersen, M. Scheffler,
"The Pd(100)-(√5 x √5)R27°-O surface oxide revisited". Surf. Sci. 541, 101-112 (2003).
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- C.G. Van de Walle and J. Neugebauer,
"Structure and energetics of nitride surfaces under MOCVD growth conditions". J. Cryst. Growth 248, 8-13 (2003).
C. G. Van de Walle & J. Neugebauer,
"Universal alignment of hydrogen levels in semiconductors, insulators, and solutions". Nature 423, 626-628 (2003).
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- J. Wang, C.Y. Fan, Q. Sun, K. Reuter, K. Jacobi, M. Scheffler, and G. Ertl,
"Surface coordination chemistry: Dihydrogen versus hydride complexes on RuO2(110)". Angew. Chem. 115, 2201-2204 (2003); Angew. Chem. Int. Ed. 42, 2151-2154 (2003).
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- X.-G. Wang, J.R. Smith, M. Scheffler,
"Adhesion of copper and alumina from first principles". J. Am. Ceram. Soc. 86, 696-700 (2003).
Reprint download: pdf
2003
Ph.D. Theses
A. L. da Rosa,
"Dichtefunktionaltheoretische Untersuchungen zu Anti-Surfactants auf Galliumnitridoberflächen". TU Berlin 2003.
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