title: Molecular adsorption bond lengths at metal oxide surfaces: failure of current theoretical methods.
abstract: 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.
authors.affiliation: Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D14195 Berlin, Germany.
authors.forename: J T
authors.initials: JT
authors.lastname: Hoeft
authors.forename: M
authors.initials: M
authors.lastname: Kittel
authors.forename: M
authors.initials: M
authors.lastname: Polcik
authors.forename: S
authors.initials: S
authors.lastname: Bao
authors.forename: R L
authors.initials: RL
authors.lastname: Toomes
authors.forename: J H
authors.initials: JH
authors.lastname: Kang
authors.forename: D P
authors.initials: DP
authors.lastname: Woodruff
authors.forename: M
authors.initials: M
authors.lastname: Pascal
authors.forename: C L
authors.initials: CL
authors.lastname: Lamont