Molecular adsorption bond lengths at metal oxide surfaces: Failure of current theoretical methods

被引：59

作者：

Hoeft, JT

Kittel, M

Polcik, M

Bao, S

Toomes, RL

Kang, JH

Woodruff, DP

Pascal, M

Lamont, CLA

机构：

[1] Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany

[2] Univ Warwick, Dept Phys, Coventry CV4 7AL, W Midlands, England

[3] Univ Huddersfield, Dept Chem & Biol Sci, Ctr Appl Catalysis, Huddersfield HD1 3DH, W Yorkshire, England

来源：

PHYSICAL REVIEW LETTERS | 2001年 / 87卷 / 08期

关键词：

D O I：

10.1103/PhysRevLett.87.086101

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

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.

引用

页码：86101 / 1

页数：4

共 21 条

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