A THEORETICAL-STUDY OF CHX CHEMISORPTION ON THE NI(100) AND NI(111) SURFACES
Artikel i vetenskaplig tidskrift, 1990

Cluster model calculations have been performed for CH(x), x = 0-3, chemisorbed on Ni(100) and Ni(111). The predicted chemisorption energies, at the present level of theory, based on bond-prepared clusters for Ni(100) are for carbon 150 kcal/mol, for CH 136 kcal/mol, for CH2 91 kcal/mol and for CH3 46 kcal/mol. The corresponding energies for Ni(111) are for CH 120 kcal/mol, for CH2 88 kcal/mol and for CH3 49 kcal/mol. These chemisorption energies lead to similar stabilities for all CH(x) fragments on both Ni(100) and Ni(111). Large basis sets multi-reference correlation treatments are found to be very important in particular for the multiply bonded species. The vibrational C-H stretching frequencies predicted for CH(x) on Ni(111) are for CH 3054 cm-1 (2980 cm-1), for CH2 3204 cm-1 and for CH3 2709 cm-1 (2680 cm-1), where the available experimental values are given in parenthesis. The predicted ionization spectra of adsorbed CH(x) are also in general agreement with experimental findings.

Författare

Per E.M. Siegbahn

Surface Science

0039-6028 (ISSN)

Vol. 240 1-3 37-49

Ämneskategorier

Fysikalisk kemi

Teoretisk kemi