Abstract
Local models on the basis of the surface cluster approach have been applied extensively in the study of surface and adsorbate systems. The energetic details of the adsorbate-substrate interaction can be characterized in these models by the constrained space orbital variation (CSOV) method. This method allows a detailed study of adsorbate binding in different surface sites. Further, consequences of the chemisorptive interaction for adsorbate valence photoemission and vibrational properties of adsorbed molecules can be studied.
Similar content being viewed by others
References
M.A. Van Hove, W.H. Weinberg, C.M. Chan:Low-Energy Electron Diffraction, Experiment, Theory and Surface Structure Determination. Springer Ser. Surf. Sci., Vol. 6 (Springer, Berlin, Heidelberg 1986)
D.P. Woodroff, T.A. Delchar:Modern Techniques of Surface Science (Cambridge University Press, Cambridge 1986)
F.M. Hoffmann: Surf. Sci. Rep.3, 107 (1983)
H. Ibach, D.E. Mills:Electron Energy Loss Spectroscopy and Surface Vibrations (Academic, New York 1982)
C.R. Brundle, A.D. Baker (eds.):Electron Spectroscopy: Theory, Techniques and Applications (Academic, London 1978)
H. Conrad, G. Ertl, J. Küppers, S.W. Wang, K. Gerard, H. Haberland: Phys. Rev. Lett.42, 1082 (1979)
M. Boudard: InInteractions on Metal Surfaces, ed. by R. Gomer, Topics Appl. Phys., Vol. 4 (Springer, Berlin, Heidelberg 1975)
K. Hermann: Phys. Bl.36, 227 (1980); for recent work using band structure and Green's function methods see, e.g., E. Wimmer, C. L. Fu, A. J. Freeman: Phys. Rev. Lett.55, 2618 (1985)
P. Feibelman: Phys. Rev. Lett.54, 2627 (1985)
See, e.g.,Metal Clusters, ed. by M. Moskovits (Wiley, New York 1986); F. Träger, G. zu Putlitz (eds.):Metal Clusters (Springer, Berlin, Heidelberg 1986)
S. Sugano, S. Ohnishi, Y. Nishina (eds.):Micro Clusters, Springer Ser. Mat. Sci., Vol. 4 (Springer, Berlin, Heidelberg 1987)
See, e.g.,Methods of Electronic Structure Theory, ed. by H. F. Schaefer III (Plenum, New York 1977)
P.S. Bagus: InPlasma Synthesis and Etching of Electronic Materials, ed. by R. T. H. Chang, B. Abeles, Materials Research Society Symp. Proc., Vol. 38 (MRS, Pittsburgh, PA 1985) p. 179
P.S. Bagus, K. Hermann, C.W. Bauschlicher: J. Chem. Phys.80, 4378 (1984)
P.S. Bagus, K. Hermann, C.W. Bauschlicher: J. Chem. Phys.81, 1966 (1984)
K. Hermann, P.S. Bagus, C.W. Bauschlicher: Phys. Rev. B30, 7313 (1984)
P.S. Bagus, K. Hermann, M. Seel; J. Vac. Sci. Technol.18, 435 (1982)
P.S. Bagus, C.J. Nelin, C.W. Bauschlicher: Phys. Rev. B28, 5423 (1983)
K. Hermann, P.S. Bagus, C.J. Nelin: Phys. Rev. B (in press)
L.G.M. Pettersson, P.S. Bagus; Phys. Rev. Lett.56, 500 (1986)
D. Post, E.J. Baerends: J. Chem. Phys.78, 5663 (1983)
For these calculations the combined MOLECULE-ALCHEMY program system implemented at the IBM Almaden Research Center, San Jose, was used
For further details see [17]
V.L. Moruzzi, J.F. Janak, A.R. Williams:Calculated Electronic Properties of Metals (Pergamon, New York 1978)
See, e.g., L.J. Sham, M. Schluter: Phys. Rev. B32, 3883 (1985) and references therein
See, e.g., F.A. Cotton, G. Wilkinson:Advanced Inorganic Chemistry (Wiley, New York 1980)
K. Hermann, H.J. Hass, P.S. Bagus: Z. Phys. D3, 159 (1986)
C.W. Bauschlicher, P.S. Bagus: J. Chem. Phys.82, 5889 (1985)
G. Blyholder: J. Phys. Chem.68, 2772 (1964)
P.S. Bagus, K. Hermann, W. Müller, C.J. Nelin: Phys. Rev. Lett.57, 1469 (1986)
W. Müller, P.S. Bagus: J. Vac. Sci. Technol. A (in press)
K. Hermann, P.S. Bagus: Phys. Rev. B20, 1603 (1979)
K. Hermann, P.S. Bagus: To be published
B.A. Sexton: Chem. Phys. Lett.63, 451 (1979)
K. Hermann, P.S. Bagus, C.W. Bauschlicher: Phys. Rev. B31, 6371 (1985)
T.C. Allyn, T. Gustafsson, E.W. Plummer: Solid State Commun.24, 531 (1977)
M. Weiss, G. Ertl, F. Nitschke: Appl. Surf. Sci.3, 614 (1979)
K. Hermann, P.S. Bagus: Phys. Rev. B16, 4195 (1977)
P.S. Bagus, K. Hermann: Appl. Surf. Sci.22/23, 444 (1985)
P.S. Bagus, K. Hermann: Phys. Rev. B33, 2987 (1986)
K. Hermann, P.S. Bagus: To be published
P.S. Bagus, C.J. Nelin, K. Hermann: Aust. J. Phys.39, 731 (1986)
K. Kunimatsu, H. Seki, W.G. Golden, J.G. Gordon II, M.R. Philpott: Surf. Sci.158, 596 (1985)
K.A. Bunding Lee, K. Kunimatsu, J.G. Gordon II, W.G. Golden, H. Seki: J. Electrochem. Soc. (submitted)
K. Hermann, P.S. Bagus, C.J. Nelin: To be published P.S. Bagus, C.J. Nelin, K. Hermann, M.R. Philpott: To be published
K. Hermann, W. Müller, P.S. Bagus: J. Electron Spectrosc. Relat. Phenom.39, 107 (1986)
W. Müller, P.S. Bagus: J. Vac. Sci. Technol. A3, 1623 (1985)