Molecular adsorption bond lengths at metal oxide surfaces: Failure of current theoretical methods - art. no. 086101

Authors
Hoeft, JT Kittel, M Polcik, M Bao, S Toomes, RL Kang, JH Woodruff, DP Pascal, M Lamont, CLA
Citation
Jt. Hoeft et al., Molecular adsorption bond lengths at metal oxide surfaces: Failure of current theoretical methods - art. no. 086101, PHYS REV L, 8708(8), 2001, pp. 6101
Citations number
21
Categorie Soggetti
Physics
Journal title
PHYSICAL REVIEW LETTERS
ISSN journal
00319007 → ACNP
Volume
8708
Issue
8
Year of publication
2001
Database
ISI
SICI code
0031-9007(20010820)8708:8<6101:MABLAM>2.0.ZU;2-#
Abstract
New experimental structure determinations for molecular adsorbates on NiO(1 00) 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 Angstrom) than previously computed theoreti cal values, with discrepancies up to 0.79 Angstrom, highlighting a major we akness of current theoretical descriptions of oxide-molecule bonding. Compa risons with experimentally determined bond lengths of the same species adso rbed atop Ni on metallic Ni(111) show values on the oxide surface that are consistently larger (0.1-0.3 Angstrom) than on the metal, indicating somewh at weaker bonding.