FHI
The NOMAD Laboratory

Novel Materials Discovery at the FHI of the Max-Planck-Gesellschaft
and IRIS-Adlershof of the Humboldt-Universität zu Berlin

Publications

2008

Articles

  1. J. Behler, J., K. Reuter, and M. Scheffler,
    "Nonadiabatic effects in the dissociation of oxygen molecules at the Al(111) surface" (16 pages). Phys. Rev. B 77, 115421 (2008).
    Reprint download: pdf
  2. T. Bredow, T., C. Tegenkamp, H. Pfnür, J. Meyer, V.V. Maslyuk, and I. Mertig,
    "Ferrocene-1,1\'-dithiol as molecular wire between Ag electrodes: The role of surface defects" (7 pages). J. Chem. Phys. 128, 064704 (2008).
    Reprint download: pdf
  3. N. Buecking, S. Butscher, M. Richter, C. Weber, S. Declair, M. Woerner, K. Reimann, P. Kratzer, M. Scheffler, and A. Knorr,
    "Theory of electron-phonon interactions on nanoscales: semiconductor surfaces and two dimensional electron gases" (13 pages). Proc. of SPIE 6892, 689209 (2008).
    Reprint download: pdf
  4. N. Buecking, M. Scheffler, P. Kratzer, and A. Knorr,
    "Linking density functional and density-matrix theory: Picosecond electron relaxation at the Si(100) surface" (4 pages). Phys. Rev. B 77, 233305 (2008).
    Reprint download: pdf
  5. C. Carbogno, J. Behler, A. Groß, and K. Reuter,
    "Fingerprints for spin-selection rules in the interaction dynamics of O2 at Al(111)". Phys. Rev. Lett., 101, 096104 (2008).
    Reprint download: pdf
  6. W. Chen, T.E. Madey, A.L. Stottlemyer, J.G. Chen, P. Kaghazchi, and T. Jacob,
    "Structure sensitivity in adsorption and decomposition of NO on Ir". J. Phys. Chem. C 112, 19113–19120 (2008).
    Reprint download: pdf
  7. J.L.F. Da Silva and C. Stampfl,
    "Trends in adsorption of noble gases He, Ne, Ar, Kr, and Xe on Pd(111)-(√3 x √3)R30o: All-electron density-functional calculations" (13 pages). Phys. Rev. B 77, 045401 (2008).
    Reprint download: pdf
  8. C. Freysoldt, P. Eggert, P. Rinke, A. Schindlmayr, and M. Scheffler,
    "Screening in two dimensions: GW calculations for surfaces and thin films using the repeated-slab approach" (11 pages). Phys. Rev. B 77, 235428 (2008).
    Reprint download: pdf
  9. H. Gawronski, J. Carrasco, A. Michaelides, and K. Morgenstern,
    "Manipulation and control of hydrogen bond dynamics in adsorbed ice nanoclusters". Phys. Rev. Lett. 101, 136102 (2008).
    Reprint download: pdf
  10. R. Gómez-Abal, X. Li, M. Scheffler, and C. Ambrosch-Draxl,
    "Influence of the core-valence interaction and of the pseudopotential approximation on the electron self-energy in semiconductors". Phys. Rev. Lett. 101, 106404 (2008).
    Reprint download: pdf
  11. X. Gonze, C.-O. Almbladh, A. Cucca, D. Caliste, C. Freysoldt, M.A.L. Marques, V. Olevano, Y. Pouillon, and M.J. Verstraete,
    "Specification of an extensible and portable file format for electronic structure and crystallographic data". Comput. Mat. Sci. 43, 1056–1065 (2008).
    Reprint download: pdf
  12. T. Hammerschmidt, P. Kratzer, and M. Scheffler,
    "Analytic many-body potential for InAs/GaAs surfaces and nanostructures: Formation energy of InAs quantum dots" (16 pages). Phys. Rev. B 77, 235303 (2008).
    Reprint download: pdf
  13. M. Hortamani, L. Sandratskii, P. Kratzer, I. Mertig, and M. Scheffler,
    "Exchange interactions and critical temperature of bulk and thin films of MnSi: A density functional theory study" (9 pages). Phys. Rev. B 78, 104402 (2008).
    Reprint download: pdf
  14. X.L. Hu and A. Michaelides,
    "Water on the hydroxylated (0 0 1) surface of kaolinite: From monomer adsorption to a flat 2D wetting layer". Surf. Sci. 602, 960-974 (2008).
    Reprint download: pdf
  15. L. Ismer, J. Ireta, and J. Neugebauer,
    "First-principles free-energy analysis of helix stability: The origin of the low entropy in π-helices". J. Phys. Chem. B 112, 4109-4112 (2008).
    Reprint download: pdf
  16. P. Kaghazchi, T. Jacob, I. Ermanoski, W. Chen, and T.E. Madey,
    "First-principles studies on oxygen-induced faceting of Ir(210)". ACS NANO 2, 1280-1288 (2008).
  17. J.R. Kitchin, K. Reuter, and M. Scheffler,
    "Alloy surface segregation in reactive environments: First-principles atomistic thermodynamics study of Ag3Pd(111) in oxygen atmospheres" (12 pages). Phys. Rev. B 77, 075437 (2008).
    Reprint download: pdf
  18. E.A. Kröger, D.I. Sayago, F. Allegretti, M.J. Knight, M. Polcik, W. Unterberger, T.J. Lerotholi, K.A. Hogan, C.L.A. Lamont, M. Cavalleri, K. Hermann, and D.P. Woodruff,
    "The local structure of OH species on the V2O3(0001) surface: A scanned-energy mode photoelectron diffraction study". Surf. Sci. 602, 1267–1279 (2008).
    Reprint download: pdf
  19. B. Li, A. Michaelides, and M. Scheffler,
    "How strong is the bond between water and salt?" Surf. Sci. 602, L135-L138 (2008).
    Reprint download: pdf
  20. L. Liu, M. Krack, and A. Michaelides,
    "Density oscillations in a nanoscale water film on salt: Insight from ab initio molecular dynamics". J. Am. Chem. Soc. 130, 8572-8573 (2008).
    Reprint download: pdf
  21. T.E. Madey, W. Chen, H. Wang, P. Kaghazchi, and T. Jacob,
    "Nanoscale surface chemistry over faceted substrates: structure, reactivity and nanotemplates". Chem. Soc. Rev. 37, 2310-2327 (2008).
    Reprint download: pdf
  22. D. Pan, L.-M. Liu, G.A. Tribello, B. Slater, A. Michaelides, and E. Wang,
    "Surface energy and surface proton order of ice Ih". Phys. Rev. Lett. 101, 155703 (2008).
    Reprint download: pdf
  23. R. Pentcheva, W. Moritz, J. Rundgren, S. Frank, D. Schrupp, M. Scheffler,
    "A combined DFT/LEED-approach for complex oxide surface structure determination: Fe3O4(0 0 1)". Surf. Sci. 602, 1299-1305 (2008).
    Reprint download: pdf
  24. S. Piccinin, C. Stampfl, and M. Scheffler,
    "First-principles investigation of Ag-Cu alloy surfaces in an oxidizing environment" (9 pages). Phys. Rev. B 77, 075426 (2008).
    Reprint download: pdf
  25. M. Richter, S. Butscher, N. Bücking, F. Milde, C. Weber, P. Kratzer, M. Scheffler, and A. Knorr,
    "Theory of ultrafast dynamics of electron-phonon interactions in two dimensional electron gases: Semiconductor quantum wells, surfaces and graphene". In: Advances in Solid State Physics 48. (Ed.) R. Haug. Springer 2008, 281-292. ISBN 978-3-540-85858-4.
    Preprint download: pdf
  26. M. Rieger, M., J. Rogal and K. Reuter,
    "Effect of surface nanostructure on temperature programmed reaction spectroscopy: First-principles kinetic Monte Carlo simulations of CO oxidation at RuO2(110)". Phys. Rev. Lett. 100, 016105 (2008).
    Reprint download: pdf
  27. P. Rinke, A. Qteish, J. Neugebauer, and M. Scheffler,
    "Exciting prospects for solids: Exact-exchange based functionals meet quasiparticle energy calculations". phys. stat. sol. (b), 245, 929-945 (2008).
    Reprint download: pdf
  28. P. Rinke, M. Winkelnkemper, A. Qteish, D. Bimberg, J. Neugebauer, and M. Scheffler,
    "Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN" (15 pages). Phys. Rev. B 77, 075202 (2008).
    Reprint download: pdf
  29. J. Rogal,
    "Catalytic oxidation at surfaces: insight from first-principles statistical mechanics". J. Phys.: Condens. Matter 20, 064240 (2008).
    Reprint download: pdf
  30. J. Rogal, K. Reuter, and M. Scheffler,
    "CO oxidation on Pd(100) at technologically relevant pressure conditions: First-principles kinetic Monte Carlo study" (12 pages). Phys. Rev. B 77, 155410 (2008).
    Reprint download: pdf
  31. B. Santra, A. Michaelides, M. Fuchs, A. Tkatchenko, C. Filippi, and M. Scheffler,
    "On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions" (14 pages). J. Chem. Phys. 129, 194111 (2008).
    Reprint download: pdf
  32. R. Schmidt, E. McNellis, W. Freyer, D. Brete, T. Gießel, C. Gahl, K. Reuter, and M. Weinelt,
    "Azobenzene-functionalized alkanethiols in self-assembled monolayers on gold". Appl. Phys. A 93, 267-275 (2008).
    Reprint download: pdf
  33. S. Shallcross, S. Sharma, and O.A. Pankratov,
    "Quantum interference at the twist boundary in graphene". Phys. Rev. Lett. 101, 056803 (2008).
    Reprint download: pdf
  34. S. Shallcross, S. Sharma, and O.A. Pankratov,
    "Twist boundary in graphene: energetics and electric field effect" (5 pages). J. Phys.: Condens. Matter 20, 454224 (2008).
    Reprint download: pdf
  35. S. Sharma, J.K. Dewhurst, N.N. Lathiotakis, and E.K.U. Gross,
    "Reduced density matrix functional for many-electron systems" (4 pages). Phys. Rev. B 78, 201103(R) (2008).
    Reprint download: pdf
  36. A.K. Singh, A. Janotti, M. Scheffler, and C.G. Van de Walle,
    "Sources of electrical conductivity in SnO2". Phys. Rev. Lett. 101, 055502 (2008).
    Reprint download: pdf
  37. D.S. Su, T. Jacob, T.W. Hansen, D. Wang, R. Schlögl, B. Freitag, and S. Kujawa,
    "Surface chemistry of Ag particles: Identification of oxide species by aberration-corrected TEM and by DFT calculations". Angew. Chem. Int. Ed. 47, 5005-5008 (2008).
    Reprint download: pdf
  38. A. Thomas, A. Fischer, F. Goettmann, M. Antonietti, J.-O. Müller, R. Schlögl, and J.M. Carlsson,
    "Graphitic carbon nitride materials: variation of structure and morphology and their use as metal-free catalysts". J. Mater. Chem. 18, 4893-4908 (2008).
    Reprint download: pdf
  39. A. Tkatchenko and O.A. von Lilienfeld,
    "Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems" (6 pages). Phys. Rev. B 78, 045116 (2008).
    Reprint download: pdf
  40. V. Ulrich, S. Barth, S. Joshi, T. Lischke, A. M. Bradshaw, and U. Hergenhahn,
    "Separating the vibrationally resolved Auger decay channels for a CO core hole state" (4 pages). Phys. Rev. Lett. 100, 143003 (2008).
    Reprint download: pdf
  41. S. Venkatachalam, P. Kaghazchi, L.A. Kibler, D.M. Kolb, and T. Jacob,
    "First principles studies of the potential-induced lifting of the Au(100) surface reconstruction". Chem. Phys. Lett. 455, 47-51 (2008).
    Reprint download: pdf
  42. A. Wiltner, Ch. Linsmeier, and T. Jacob,
    "Carbon reaction and diffusion on Ni(111), Ni(100), and Fe(110): Kinetic parameters from x-ray photoelectron spectroscopy and density functional theory analysis" (10 pages). J. Chem. Phys. 129, 084704 (2008).
    Reprint download: pdf
  43. Y. Zhang and K. Reuter,
    "First-principles statistical mechanics approach to step decoration at surfaces". Chem. Phys. Lett. 465, 303-306 (2008).
    Reprint download: pdf
  44. T. Jacob,
    \'"\'Theoretical modeling of electrochemical interfaces."\'\' FU Berlin 2008.

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