Search:
Computing and Library Services - delivering an inspiring information environment

Molecular Adsorption Bond Lengths at Metal Oxide Surfaces: Failure of Current Theoretical Methods

Hoeft, J.T., Kittel, M., Polcik, M., Bao, S., Toomes, R.L., Kang, J.H., Woodruff, D.P., Pascal, M. and Lamont, C.L.A. (2001) Molecular Adsorption Bond Lengths at Metal Oxide Surfaces: Failure of Current Theoretical Methods. Physical Review Letters, 87 (8). 086101-086104. ISSN 00319007

Metadata only available from this repository.

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 Å) than previously computed theoretical values, with discrepancies up to 0.79 Å, 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 Å) than on the metal, indicating somewhat weaker bonding.

Item Type: Article
Additional Information: UoA 18 (Chemistry)
Subjects: Q Science > Q Science (General)
Q Science > QD Chemistry
Schools: School of Applied Sciences
School of Applied Sciences > Materials and Catalysis Research Centre
Related URLs:
Depositing User: Sara Taylor
Date Deposited: 16 Oct 2008 15:28
Last Modified: 09 Sep 2010 10:23
URI: http://eprints.hud.ac.uk/id/eprint/2252

Item control for Repository Staff only:

View Item

University of Huddersfield, Queensgate, Huddersfield, HD1 3DH Copyright and Disclaimer All rights reserved ©