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Original Articles

DFT modelling of hydrogen on Cu(110)- and (111)-type clusters

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Pages 807-825 | Published online: 26 Oct 2010

References

  • Messmer , R.P. 1979 . The Nature of the Surface Chemical Bond: Cluster Model Theory and its Applications to Metal Surface--Adsorbate Systems , Edited by: Rhodin , T.N. and Ertl , G. Amsterdam : North-Holland . Chapter 2
  • Herman , K. , Bagus , P.S. and Nelin , C.J. 1987 . "Size dependence of surface cluster models: CO adsorbed on Cu(100)" . Phys. Rev. B , 35 : 9467
  • Pachioni , G. , Bagus , P.S. and Parmigiani , F. 1992 . Cluster Models for Surface and Bulk Phenomena , New York : Plenum Press .
  • Rochefort , A. , McBreen , P.H. and Salahub , D.R. 1996 . "Bond selectivity in the dissociative adsorption of c-CH 2 N 2 on single crystals; a comparative DFT-LSD investigation for Pd(110) and Cu(110)" . Surf. Sci. , 347 : 11
  • Pacchioni , G. , Illas , F. , Neophytides , S. and Vayenas , C.G. 1996 . "Quantum chemical studies of electrochemical promotion in catalysis" . J. Phys. Chem. , 100 : 16653
  • Kua , J. and Goddard , W.A. III . 1998 . "Chemisorption of organics on platinum. 1. The interstitial electron model" . J. Phys. Chem. B , 102 : 9481
  • Kua , J. and Goddard , W.A. III . 1998 . "Chemisorption of organics on platinum. 2. Chemisorption of C 2 H x and CH x on P(111)" . J. Phys. Chem. B , 102 : 9492
  • Panas , I. , Schüle , J. , Siegbahn , P. and Wahlgren , U. 1988 . "On the cluster convergence of chemisorption energies" . Chem. Phys. Lett. , 149 : 265
  • Upton , T.H. and Goddard , W.A. III . 1979 . "Chemisorption of atomic hydrogen on large-nickel-cluster surfaces" . Phys. Rev. Lett. , 42 : 472
  • Koper , M.T.M. and van Santen , R.A. 1999 . "Interaction of H, O and OH with metal surfaces" . J. Electroanal. Chem. , 472 : 126
  • Russier , V. , Salahub , D.R. and Mijoule , C. 1990 . "Theoretical determination of work functions and adsorption energies of atoms on metal surfaces from small-cluster calculations: a local-spin-density approach" . Phys. Rev. B , 42 : 5046
  • Bagus , P.S. , Schaefer , H.F. III and Bauschlicher , C.W. Jr . 1983 . "The convergence of the cluster model for the study of chemisorption: Be36H" . J. Chem. Phys. , 78 : 1390
  • Triguero , L. , Wahlgren , U. , Pettersson , L.G.M. and Siegbahn , P. 1996 . "DFT and MO calculations of atomic and molecular chemisorption energies on surface cluster models" . Theor. Chim. Acta , 94 : 297
  • Madhaven , P.V. and Whitten , J.L. 1981 . "Hydrogen adsorption on copper: embedding theory based on orbital localization" . Surf. Sci. , 112 : 38
  • Madhaven , P. and Whitten , J.L. 1982 . "Theoretical studies of the chemisorption of hydrogen on copper" . J. Chem. Phys. , 77 : 2673
  • Forni , A. , Wiesenekker , G. , Baerends , E.J. and Tantardini , G.F. 1994 . "The chemisorption of hydrogen on Cu(111); a dynamical study" . Int. J. Quantum Chem. , 52 : 1067
  • Gundersen , K. , Hammer , B. , Jacobsen , K.W. , Nørskov , J.K. , Lin , J.S. and Milman , V. 1993 . "Chemisorption and vibration of hydrogen on Cu(111)" . Surf. Sci. , 285 : 27
  • Feibelman , P.J. and Hamann , D.R. 1987 . "Theory of H bonding and vibration on close-packed metal surfaces" . J. Vac. Sci. Technol. A , 5 : 424
  • Spencer, M.J.S. (2001) PhD Thesis, La Trobe University.
  • Frisch , M.J. , Trucks , G.W. , Schlegel , H.B. , Scuseria , G.E. , Robb , M.A. , Cheeseman , J.R. , Zakrzewski , V.G. , Montgomery , J.A. Jr , Stratmann , R.E. , Burant , J.C. , Dapprich , S. , Millam , J.M. , Daniels , A.D. , Kudin , K.N. , Strain , M.C. , Farkas , O. , Tomasi , J. , Barone , V. , Cossi , M. , Cammi , R. , Mennucci , B. , Pomelli , C. , Adamo , C. , Clifford , S. , Ochterski , J. , Petersson , G.A. , Ayala , P.Y. , Cui , Q. , Morokuma , K. , Malick , D.K. , Rabuck , A.D. , Raghavachari , K. , Foresman , J.B. , Cioslowski , J. , Ortiz , J.V. , Baboul , A.G. , Stefanov , B.B. , Liu , G. , Liashenko , A. , Piskorz , P. , Komaromi , I. , Gomperts , R. , Martin , R.L. , Fox , D.J. , Keith , T. , Al-Laham , M.A. , Peng , C.Y. , Nanayakkara , A. , Gonzalez , C. , Challacombe , M. , Gill , P.M.W. , Johnson , B. , Chen , W. , Wong , M.W. , Andres , J.L. , Gonzalez , C. , Head-Gordon , M. , Replogle , E.S. and Pople , J.A. 1998 . gaussian 98, Revision A.7 , Vol. 105 , 7905 Pittsburgh, PA : Gaussian, Inc. .
  • Legge , F.S. , Nyberg , G.L. and Peel , J.B. 2001 . "DFT calculations for Cu-, Ag-, and Au-containing molecules" . J. Phys. Chem. A , in press
  • Becke , A.D. 1988 . "Density-functional exchange energy approximation with correct asymptotic behaviour" . Phys. Rev. A: Gen. Phys. , 38 : 3098
  • Perdew , J.P. 1991 . Electronic Structure of Solids '91 , Edited by: Ziesche , P. and Eschrig , H. Berlin : Akademie Verlag .
  • Perdew , J.P. and Wang , Y. 1992 . "Accurate and simple analytic representation of the electron-gas correlation energy" . Phys. Rev. B , 45 : 13244
  • Perdew , J.P. , Chevary , J.A. , Vosko , S.M. , Jackson , K.A. , Koblar , A. , Pederson , M.R. , Singh , D.J. and Fiolhais , C. 1992 . "Atoms, molecules, solids and surfaces: applications of the generalized gradient approximation for exchange and correlation" . Phys. Rev. B , 46 : 6671
  • Hay , P.J. and Wadt , W.R. 1985 . "Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms scandium to mercury" . J. Chem. Phys. , 82 : 270
  • Wadt , W.R. and Hay , P.J. 1985 . "Ab initio effective core potentials for molecular calculations. Potentials for main group elements sodium to bismuth" . J. Chem. Phys. , 82 : 284
  • Hay , P.J. and Wadt , W.R. 1985 . "Ab initio effective core potentials for molecular calculations. Potentials for potassium to gold including the outermost core orbitals" . J. Chem. Phys. , 82 : 299
  • Valerio , G. and Toulhoat , H. 1996 . "Local, gradient-corrected, and hybrid density functional calculations on Pdn clusters for n =1-6" . J. Phys. Chem. , 100 : 10827
  • Laramore , G.E. 1974 . "Analysis of low-energy electron diffraction intensity profiles from the (100) and (111) faces of copper" . Phys. Rev. B , 9 : 1204
  • Watson , P.R. , Shepherd , F.R. , Frost , D.C. and Mitchell , K.A.R. 1978 . "Structural determinations of the rhodium(100) and copper(111) surfaces using the reliability factor proposed for LEED by Zanazzi and Jona" . Surf. Sci. , 72 : 562
  • Tear , S.P. , Roll , K. and Prutton , M. 1981 . "A comparison of reliability (R) factors in a LEED structural analysis of the copper(111) surface" . J. Phys. C: Solid State Phys. , 14 : 3297
  • Neve , J. , Westrin , P. and Rundgren , J. 1983 . "On the choice of local exchange-correlation potential for LEED. Application to Cu(111)" . J. Phys. C: Solid State Phys. , 16 : 1291
  • Lindgren , S.A. , Wallden , L. , Rundgren , J. and Westrin , P. 1984 . "Low-energy electron diffraction from Cu(111); sub-threshold effect and energy-dependent inner potential; surface relaxation and metric distances between spectra" . Phys. Rev. B , 29 : 576
  • McCash , E.M. , Parker , S.F. , Pritchard , J. and Chesters , M.A. 1989 . "The adsorption of atomic hydrogen on Cu(111) investigated by reflection-absorption infrared spectroscopy and low energy electron diffraction" . Surf. Sci. , 215 : 363
  • McCash , E.M. 1990 . "Surfaces and Vibrations" . Vacuum , 40 : 423
  • Post , D. and Baerends , E.J. 1983 . "Cluster studies of CO adsorption. III. CO on small Cu clusters" . J. Chem. Phys. , 78 : 5663
  • te Velde , G. and Baerends , E.J. 1993 . Chem. Phys. , 177 : 399
  • Bauschlicher , C.W. Jr . 1994 . "A theoretical study of CO/Cu(100)" . J. Chem. Phys. , 101 (4) : 3250
  • Hu , Z. and Boyd , R.J. 2000 . "Structure sensitivity and cluster size convergence for formate adsorption on copper surfaces: a DFT cluster model study" . J. Chem. Phys. , 112 : 9562
  • Padilla-Campos , L. , Toro-Labbe , A. and Maruani , J. 1997 . "Theoretical investigation of the adsorption of alkali metals on a Cu(111) surface" . Surf. Sci. , 385 : 24
  • Bauschlicher , C.W. Jr . 1986 . "On the convergence of the cluster model for O/Ni(100)" . Chem. Phys. Lett. , 129 : 586
  • Pettersson , L.G.M. and Faxen , T. 1993 . "Massively parallel direct SCF calculations on large metal clusters: Ni5-Ni481" . Theor. Chim. Acta , 85 : 345
  • Siegbahn , P.E.M. and Wahlgren , U. 1992 . "A theoretical study of atomic oxygen chemisorption on Ni(100) and Ni(111) surfaces" . Int. J. Quantum Chem. , 42 : 1149
  • Siegbanh , P.E.M. and Panas , I. 1990 . "A theoretical study of CH x chemisorption on the Ni(100) and Ni(111) surfaces" . Surf. Sci. , 240 : 37
  • Siegbahn , P.E.M. , Pettersson , L.G.M. and Wahlgren , U. 1991 . "A theoretical study of atomic fluorine chemisorption on the Ni(100) surface" . J. Chem. Phys. , 94 : 4024
  • Nygren , M.A. and Siegbahn , P.E.M. 1992 . "Theoretical study of chemisorption of carbon monoxide on copper clusters" . J. Phys. Chem. , 96 : 7579
  • Schüle , J. , Siegbahn , P. and Wahlgren , U. 1998 . "A theoretical study of methyl chemisorption on Ni(111)" . J. Chem. Phys. , 89 : 6982
  • Triguero , L. , Pettersson , L.G.M. , Minaev , B. and Agren , H. 1998 . "Spin uncoupling in surface chemisorption of unsaturated hydrocarbons" . J. Chem. Phys. , 108 : 1193
  • Anger , G. , Winkler , A. and Rendulic , K.D. 1989 . "Adsorption and desorption kinetics in the systems H 2 /Cu(111), H 2 /Cu(110) and H 2 /Cu(100)" . Surf. Sci. , 220 : 1
  • Jacobsen , K.W. and Nørskov , J.K. 1987 . "Theory of adsorbate-induced surface relaxations: hydrogen on Cu(110)" . Phys. Rev. Lett. , 59 : 2764
  • Hayden , B.E. , Lackey , D. and Schott , J. 1990 . "A vibrational study of the hydrogen induced reconstructions on Cu(110)" . Surf. Sci. , 239 : 119
  • Spitzl , R. , Niehus , H. , Poelsema , B. and Comsa , G. 1990 . "H-induced (1 × 2) reconstruction of the Cu(110) surface: structure and deconstruction kinetics" . Surf. Sci. , 239 : 243
  • Sandl , P. , Bischler , U. and Bertel , E. 1993 . "The interaction of atomic hydrogen with Cu(110)" . Surf. Sci. , 291 : 29
  • Bischler , U. , Sandl , P. , Bertel , E. , Brunner , T. and Brenig , W. 1993 . "Sticking, adsorption and absorption of atomic hydrogen on Cu(110)" . Phys. Rev. Lett. , 70 : 3603
  • Mijiritskii , A.V. , Wahl , U. , Langelaar , M.H. and Boerma , D.O. 1998 . "Direct determination of atomic positions on the Cu(110)-(1 × 2)-H surface" . Phys. Rev. B , 57 : 9255

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