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Molecular adsorption bond lengths at metal oxide surfaces: Failure of current theoretical methods
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UNSPECIFIED. (2001) Molecular adsorption bond lengths at metal oxide surfaces: Failure of current theoretical methods. PHYSICAL REVIEW LETTERS, 8708 (8). -. ISSN 0031-9007
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Official URL: http://dx.doi.org/10.1103/PhysRevLett.87.086101
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 Angstrom) than previously computed theoretical values, with discrepancies up to 0.79 Angstrom, 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 Angstrom) than on the metal, indicating somewhat weaker bonding.
| Item Type: | Journal Article |
|---|---|
| Subjects: | Q Science > QC Physics |
| Journal or Publication Title: | PHYSICAL REVIEW LETTERS |
| Publisher: | AMERICAN PHYSICAL SOC |
| ISSN: | 0031-9007 |
| Date: | 20 August 2001 |
| Volume: | 8708 |
| Number: | 8 |
| Number of Pages: | 4 |
| Page Range: | - |
| Identification Number: | 10.1103/PhysRevLett.87.086101 |
| Publication Status: | Published |
| URI: | http://wrap.warwick.ac.uk/id/eprint/11837 |
Data sourced from Thomson Reuters' Web of Knowledge
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