Publications
Publications of the NOMAD Laboratory
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2008
Articles
- 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - T. Jacob,
\'"\'Theoretical modeling of electrochemical interfaces."\'\' FU Berlin 2008. - 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). - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - J. Rogal,
"Catalytic oxidation at surfaces: insight from first-principles statistical mechanics". J. Phys.: Condens. Matter 20, 064240 (2008).
Reprint download: pdf - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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