No Chemisorption on Ni(111): Coverage Effects, Site Preferences and Adsorption Geometry.
Interim technical rept.,
CORNELL UNIV ITHACA NY DEPT OF CHEMISTRY
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Several possible rationales for the different NO adsorption states observed on a Ni111 surface are discussed, based on the tight binding calculations of the extended Huckel type. In the two-fold bridge site, as the coverage of NO increases, for perpendicularly adsorbed NO the N-O bonding increases and N-Ni bonding decreases. For slightly bent NO at low coverage and perpendicular NO at high coverage the same trends are obtained. These trends are consistent with the observed N-O, N-Ni stretching frequency change. At coverage 13, and in the perpendicular geometry, both N-O bonding and N-Ni bonding increase when NO changes adsorption sites form three-fold to two-fold or from two-fold to on-top. In the on-top site we calculate that both N-O bonding and N-Ni bonding increase when NO changes geometry from bent to perpendicular. In the two-fold bridge site the effect of bending is to produce similar but smaller trends. Author
- Physical Chemistry