Molecular adsorption bond lengths at metal oxide surfaces: failure of current theoretical methods.
New experimental structure determinations for molecular adsorbates on NiO(100) reveal much shorter Ni-C and Ni-N bond lengths for adsorbed CO and NH3 as well as NO (2.07, 1.88, 2.07 A) than previously computed theoretical values, with discrepancies up to 0.79 A, highlighting a major weakness of current theoretical descriptions of oxide-molecule bonding. Comparisons with experimentally determined bond lengths of the same species adsorbed atop Ni on metallic Ni(111) show values on the oxide surface that are consistently larger (0.1-0.3 A) than on the metal, indicating somewhat weaker bonding.
Hoeft
J T
JT
Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D14195 Berlin, Germany.
Kittel
M
M
Polcik
M
M
Bao
S
S
Toomes
R L
RL
Kang
J H
JH
Woodruff
D P
DP
Pascal
M
M
Lamont
C L
CL