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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). doi:10.1103/PhysRevLett.87.086101 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 | ||||
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Subjects: | Q Science > QC Physics | ||||
Journal or Publication Title: | PHYSICAL REVIEW LETTERS | ||||
Publisher: | AMERICAN PHYSICAL SOC | ||||
ISSN: | 0031-9007 | ||||
Official Date: | 20 August 2001 | ||||
Dates: |
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Volume: | 8708 | ||||
Number: | 8 | ||||
Number of Pages: | 4 | ||||
DOI: | 10.1103/PhysRevLett.87.086101 | ||||
Publication Status: | Published |
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