ISSN:
1432-2234
Keywords:
NO
;
NiO(100) surface
;
Bonding
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary The interaction between NO and different possible adsorption sites of the NiO(100) surface is studied. The Ni2+ cation gives a bonding to NO in reasonable agreement with experiment, but only if a crystal potential corresponding to less than completely ionic charges is assumed. The computed angle of 43° is also in good agreement with experiment. O1− sites in both weak and strong crystal potentials also give a strong interaction with NO, 1.3 and 0.5 eV, respectively. In this case the angle is larger or around 70°. The O2− anion and Ni1+ sites do not give any significant bonding irrespective of assumed crystal potential and can be excluded as adsorption sites. The computed vibrational frequency for the adsorbed NO show shifts of +50, −85 and −200 cm−1 for adsorption on Ni2+ in the weak potential, and O1− in strong and weak potential, respectively. Only one, downwards shifted, frequency has been observed in the experiment but the most likely candidate for the experimentally observed adsorption site with a binding of 0.5 eV, is still the Ni2+ in a weak potential. Nitrogen core level shifts are also computed and discussed and the fully screened core-hole state is obtained for a cluster model, NiF4O+NO, of Ni2+ in NiO with an ionicity lower than the standard ± 2.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01113385
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