Publications

1987

Journal Article

Meijer, G., W. Ubachs, J.J. Ter and M.A. Dymanus: High-resolution lamb dip spectroscopy on OD and SiCl in a molecular beam. Chemical Physics Letters 139 (6), 603–611 (1987).

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Scheffler, M.: Lattice relaxations at substitutional impurities in semiconductors. Physica B/C 146, 176–186 (1987).

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Scheffler, M., F. Beeler, O.K. Andersen, O. Gunnarsson and O. Jepsen: Parameter-free total-energy and force calculations for defects in semiconductors. Proc. 7th Int. School Defects in Crystals 3–22 (1987).

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Sjögren, B., H.-J. Freund, W.R. Salaneck and R.W. Bigelow: Core ionization of nitrosobenzene-dimer compounds: phenazon-di-N-oxide. Chemical Physics 118 (1), 101–112 (1987).

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Vennemann, B., R. Marx and H.-J. Freund: Optical spectra of two-dimensional butadiene iron tricarbonyl in the adsorbed state. Physical Review B 35 (8), 4060–4066 (1987).

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Weide, D., P. Andresen and H.-J. Freund: UV laser-stimulated resonant desorption from metal surfaces: NO/Ni(100). Chemical Physics Letters 136 (1), 106–113 (1987).

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Weinert, C.M. and M. Scheffler: Mechanisms of defect pairing in semiconductors: A study for chalcogens in silicon. Physical Review Letters 58, 1456–1459 (1987).

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Wolf, M., A. Goschnick, J. Loboda-Cackovic, M. Grunze, W.N. Unertl and J.H. Block: Leed studies on a clean and contaminated Pd{110} surface. Surface Science 182 (3), 489–498 (1987).

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1986

Journal Article

Bigelow, R.W. and H.-J. Freund: An MNDO and CNDO / S(S + DES CI) study on the structural and electronic properties of a model squaraine dye and related cyanine. Chemical Physics 107 (2-3), 159–174 (1986).

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Fink, J., B. Scheerer, W. Wernet, M. Monkenbusch, G. Wegner, H.-J. Freund and H. Gonska: Electronic structure of pyrrole-based conducting polymers: An electron-energy-loss-spectroscopy study. Physical Review B 34 (2), 1101–1115 (1986).

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Freund, H.-J., H. Kossmann and V. Schmidt: Photoionization of inner valence electrons of CO₂ in the gas phase: a synchrotron radiation study using photon energies between 40 AND 100 eV. Chemical Physics Letters 123 (6), 463–470 (1986).

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Freund, H.-J. and R.P. Messmer: On the bonding and reactivity of CO₂ on metal surfaces. Surface Science 172 (1), 1–30 (1986).

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Freund, H.-J., R.P. Messmer, W. Spiess, H. Behner, G. Wedler and C.M. Kao: Interpretation of electronic excitations in coordinated CO systems as observed by electron-energy-loss spectroscopy. Physical Review B 33 (8), 5228–5240 (1986).

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Freund, H.-J., J. Rogozik, V. Dose and M. Neumann: Bremsstrahlung isochromat spectroscopic study of the system CO/Ni(110): Strong intermolecular interaction. Surface Science 175 (3), 651–658 (1986).

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Goschnick, A., M. Wolf, W.N. Unertl, M. Grunze, J.H. Block and J. Loboda-Cackovic: Adsorption of O₂ on Pd(110). Surface Science 178 (1-3), 831–841 (1986).

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Kuhlenbeck, H., M. Neumann and H.-J. Freund: Electronic and geometric structure of CO on Ni(110): Experiment and theory. Surface Science 173 (1), 194–214 (1986).

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Meijer, G., J.J.ter Meulen, P. Andresen and A. Bath: Sensitive quantum state selective detection of H₂O and D₂O by (2+1)‐resonance enhanced multiphoton ionization. The Journal of Chemical Physics 85 (12), 6914–9322 (1986).

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Messmer, R.P., P.A. Schultz, R.C. Tatar and H.-J. Freund: Theoretical evidence for "bent bonds" in the CO₂ molecule. Chemical Physics Letters 126 (2), 176–180 (1986).

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Pulm, H., G. Hohlneicher, H.-J. Freund, H.-U. Schuster, J. Drews and U. Eberv: Charge distribution in some ternary vintl phases as studied by v-ray photoelectron spectroscopy. Journal of the Less Common Metals 115 (1), 127–243 (1986).

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Schmeißer, D., I.W. Lyo, F. Greuter, E.W. Plummer, H.-J. Freund and M. Seel: Photoemission from Ordered Physisorbed Molecular Phases N₂/Graphite, N₂ and CO/Ag(lll). Berichte der Bunsen-Gesellschaft 90 (3), 228–231 (1986).

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Slaughter, A.R., M.S. Banna, R.W. Bigelow, H. Pulm and H.-J. Freund: Vapor Phase X-Ray Core-Photoelectron Spectra of N,N-Dimethyl-p-nitrosoaniline. An Experimental and Theoretical Study. Journal of the American Chemical Society 108 (8), 1891–1805 (1986).

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Ubachs, W., G. Meijer, J.J.ter Meulen and A. Dymanus: Hyperfine structure and lifetime of the C ²Σ⁺, v=0 state of CH. The Journal of Chemical Physics 84 (6), 3032–3041 (1986).

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Ubachs, W., G. Meijer, J.J.ter Meulen and A. Dymanus: High-resolution spectroscopy on the c¹Π ← a¹Δ transition in NH. Journal of Molecular Spectroscopy 115 (1), 88–104 (1986).

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1985

Journal Article

Bachelet, G.B. and M. Scheffler: No large lattice relaxations around the arsenic antisite in GaAs. Proc. 17th Int. Conf. on the Physics of Semiconductors 755–760 (1985).

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Beeler, F., O.K. Andersen and M. Scheffler: Electronic structure calculation of 3d-transition metal point defects in silicon. Microscopic Identification of Electronic Defects in Semiconductors 129 (1985).

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Beeler, F., O.K. Andersen and M. Scheffler: Theoretical evidence for low-spin ground states of early interstitial and late substitutional 3d transition-metal ions in silicon. Physical Review Letters 55, 1498–1501 (1985).

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Beeler, F., M. Scheffler, O. Jepsen and O. Gunnarsson: Identifiaction of chalcogen defects in silicon. Microscopic Identification of Electronic Defects in Semiconductors 46, 117 (1985).

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Beeler, F., M. Scheffler, O. Jepsen and O. Gunnarsson: Identification of chalcogen point-defects sites in silicon by total-energy calculations. Physical Review Letters 54, 2525–2528 (1985).

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Bicker, R., H. Deger, W. Herzog, K. Rieser, H. Pulm, G. Hohlneicher and H.-J. Freund: X-Ray Photoelectron Spectroscopy Study of Silica-Alumina Catalysts Used for a New Pyridine Synthesis. Journal of Catalysis 94 (1), 69–78 (1985).

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Freund, H.-J., R.W. Bigelow, B. Börsch-Pulm and H. Pulm: Configuration interaction study of shake-up structure accompanying core-ionization of substituted aromatic molecules in the vapor and condensed phases: Nitrosobenzene, diazobenzene dioxide and the no dimer. Chemical Physics 94 (1-2), 215–233 (1985).

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Freund, H.-J., R.P. Messmer, C.M. Kao and E.W. Plummer: Interpretation of the N 1 s photoelectron spectra of chemisorbed N₂ in terms of local molecule-metal interactions. Physical Review B 31 (8), 4848–4853 (1985).

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Hohlneicher, G., H. Pulm and H.-J. Freund: On the separation of initial and final state effects in photoelectron spectroscopy using an extension of the auger-parameter concept. Journal of Electron Spectroscopy and Related Phenomena 37 (2), 209–224 (1985).

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Máca, F. and M. Scheffler: Calculation of the Green's function for a crystal surface or interface. Comput. Phys. Commun. 38, 403–413 (1985).

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Máca, F., M. Scheffler and W. Berndt: The adsorption of sulphur on Pd(111). I: A LEED analysis of the (sqrt{2} x sqrt{3}) R 30° adsorbate structure. Surface scienc 160 (2), 467–474 (1985).

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Meyer, B.K., J.-M. Spaeth and M. Scheffler: As_Ga-induced dichroism in GaAs. Physical Review Letters 54, 1333–1333 (1985).

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Journal Article

Plummer, E.W., C.T. Chen, W.K. Ford, W. Eberhardt, R.P. Messmer and H.-J. Freund: A comparison of surface electron spectroscopies. Surface Science 158 (1-3), 58–83 (1985).

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Pulm, H., C.-M. Liegener and H.-J. Freund: Auger electron spectroscopic study of the CN anion: A study of the NaCN(001) surface in comparison with CO and N₂. Chemical Physics Letters 119 (4), 344–350 (1985).

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Pulm, H., B. Marquardt, H.-J. Freund, R. Engelhardt, K. Seki, U. Karlsson, E.E. Koch and W. von Niessen: Photoionization study of the CN anion: A study of the NaCN(001) surface in comparison with CO and N₂. Chemical Physics 92 (2-3), 457–470 (1985).

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Scheffler, M., F. Beeler, O. Jepsen, O. Gunnarsson, O.K. Andersen and G.B. Bachelet: Chemical bonding and lattice relaxations of deep-level defects. J. of Electronic Materials 14a, 45–58 (1985).

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Scheffler, M., J.P. Vigneron and G.B. Bachelet: Total-energy gradients and lattice distortions at point defects in semiconductors. Physical Review B 31, 6541–6551 (1985).

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Schmeisser, D., F. Greuter, E.W. Plummer H. -J. and H.-J. Freund: Photoemission from Ordered Physisorbed Adsorbate Phases: N₂ on Graphite and CO on Ag(111). Physical Review Letters 54 (19), 2095–2098 (1985).

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Seel, M. and H.-J. Freund: Ab initio bandstructure of a layer of nitrogen molecules oriented in a herringbone structure. Solid State Communications 55 (10), 895–898 (1985).

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1984

Journal Article

Freund, H.-J., A.R. Slaughter, S.M. Ballina, M.S. Banna, R.W. Bigelow, B. Dick, J. Lex and H.M. Deger: Comparison of core-hole excitation spectra of organic donor/acceptor molecules in the vapor and condensed phases: p-Nitroaniline, 2-amino-6-nitronaphthalene and 1-amino-4-nitronaphthalene. The Journal of Chemical Physics 81 (6), 2535–2555 (1984).

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Grunze, M., M. Golze, W. Hirschwald, H.-J. Freund, H. Pulm, U. Seip, M.C. Tsai, G. Ertl and J. Küppers: π-Bonded N₂ on Fe(111): The Precursor for Dissociation. Physical Review Letters 53 (8), 850–853 (1984).

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Hohlneicher, G., D. Distler, M. Müller and H.-J. Freund: Identification of shake-up satellites in valence photoelectron spectra of organic compounds by comparison with electronic absorption spectra of radical cations. Case study: Octafluoronaphthalene. Chemical Physics Letters (1-2), 151–156 (1984).

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Hora, R. and M. Scheffler: Angle-resolved photoemission and the electronic structure of Pd(111). Physical Review B 29, 692–702 (1984).

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Meyer, B.K., J.-M. Spaeth and M. Scheffler: Optical properties of As antisite and EL2 defects in GaAs. Physical Review Letters 52, 851–854 (1984).

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Scheffler, M., J. Bernholc, N.O. Lipari and S.T. Pantelides: Electronic structure and identification of deep defects in GaP. Physical Review B 29, 3269–3282 (1984).

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1983

Journal Article

Bigelow, R.W., H.-J. Freund and B. Dick: The T₁ State of p-Nitroaniline and Related Molecules: A CNDO/S Study. Theoretica Chimica Acta 63 (3), 177–194 (1983).

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Crecelius, G., J. Fink, J.J. Ritsko, M. Stamm, H.-J. Freund and H. Gonska: π-electron delocalization in poly(p-phenylene), poly(p-phenylenesulfide), and poly(p-phenyleneoxide). Physical Review B 28 (4), 1802–1808 (1983).

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Journal Article (8620)