Molecular adsorption bond lengths at metal oxide surfaces: failure of current theoretical methods.
نویسندگان
چکیده
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.
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ورودعنوان ژورنال:
- Physical review letters
دوره 87 8 شماره
صفحات -
تاریخ انتشار 2001