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OH‐transition metal bonding
Author(s) -
Bauschlicher Charles W.
Publication year - 1986
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560300750
Subject(s) - transition metal , chemical physics , chemistry , computational chemistry , nanotechnology , materials science , organic chemistry , catalysis
The bonding in both CuOH and AgOH has a covalent component that leads to a bent structure. The larger electrostatic stabilization in CuOH leads to a larger D e (2.83 eV) compared with AgOH (2.20 eV). Using Ni 5 OH to model chemisorption of OH on a Ni surface, we find that OH adsorption in the fourfold hollow of Ni(100) leads to an OH normal to the surface, while adsorption directly above a Ni atom leads to a tilted OH. These qualitative Ni 5 OH calculations allow us to speculate on the observed variation of OH on metal surfaces.