Abstract
This work describes the foundations of a theoretical method to determine the structure and reactivity of molecules adsorbed on solid surfaces with emphasis on electronic materials and transition metal substrates. Electronic structures are described by an ab initio embedding formalism that permits an accurate determination of reaction energetics and structure. The approach is designed to treat individual molecular events at the surface: adsorbate bonding, coadsorption and reactions.
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References
For a discussion of theoretical methods for treating chemisorption on systems containing d electrons see chapters by C. Bauschlicher, P. Siegbahn, A. J. Freeman, R. P. Messmer and J. L. Whitten in The Challenge of d and f Electrons, Theory and Computation. D. R. Salahub and M. C. Zerner, Eds., ACS Symposium Series 394 (ACS, Washington, 1989).
Cluster models are discussed by R. P. Messmer, in The Nature of the Surface Chemical Bond, edited by G. Ertl and T. N. Rhodin (North-Holland, Amsterdam, 1979).
D. R. Hamann and P. J. Feibelman, Phys. Rev., B37, 3847 (1988), and references contained therein.
C. W. Bauschlicher Jr., J. Chem. Phys, 83, 3129 (1985).
Ph. Avouris, P. S. Bagus and C. J. Nelin, J. Electron Spect. and Rel. Phenom, 38 (1986).
P. S. Bagus, A. R. Rossi and Ph. Avouris, Phys. Rev. B31, 1722 (1985).
P. S. Bagus and W. Muller, Chem. Phys. Lett. 115, 540 (1985).
C. W. Bauschlicher, Jr., P. E. M. Siegbahn, J. Chem. Phys, 85, 2802 (1986).
P. V. Madhavan and J. L. Whitten, J. Chem. Phys, 77, 2673 (1982).
P. Cremaschi and J. L. Whitten, Surface Science, 149, 273 (1985).
H. Yang and J. L. Whitten, J. Chem. Phys, 91, 126 (1989), and references therein.
W. Moritz, R. Imbihl, R. J. Behm, G. Ertl and T. Matsushima, J. Chem. Phys. 83, 1959 (1985).
F. Boszo, G. Ertl, M. Grinze and M. Weiss, Appl. Surfl Sci. 1, 103 (1977).
C. Kittel, Introduction to Solid State Physics (Wiley, New York, 1976).
Handbook of Chemistry and Physics (CRC Press, Boca Raton, 1985).
J. Benziger, R. J. Madix, Surf. Sci. 94, 119 (1980).
A. M. Baro’ and W. Erley, Surf. Sci. 112, L759 (1981).
E. A. Kurtz, J. B. Hudson, Surf. Sci. 195, 31 (1988).
R. Imbihl, R. J. Behm, K. Christmann, G. Ertl and T. Matsushima, Surf. Sci. 117, (1982).
H. Yang and J. L. Whitten, “Reaction of CH4 with Ni(111),” Chapter 10 in The Challenge of d and f Electrons, Theory and Computation, D. R. Salahub and M. C. Zerner, eds, ACS Symposium Series, 394, 140 (1989).
H. Yang and J. L. Whitten, Surface Science, 222, 131 (1989).
H. Yang and J. L. Whitten, J. Phys. Chem. 94, 6379 (1990).
H. Yang and J. L. Whitten, Surface Science, accepted, (1991).
Z. Jing and J. L. Whitten, Bull. Am. Phys. Soc.35, 283 (1990); Surface Science, accepted, (1991).
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© 1992 Plenum Press, New York
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Whitten, J.L. (1992). Theoretical Studies of Surface Reactions on Metals: Cluster and Embedding Theory. In: Pacchioni, G., Bagus, P.S., Parmigiani, F. (eds) Cluster Models for Surface and Bulk Phenomena. NATO ASI Series, vol 283. Springer, Boston, MA. https://doi.org/10.1007/978-1-4684-6021-6_29
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DOI: https://doi.org/10.1007/978-1-4684-6021-6_29
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