NO NI, NO/NI-2, AND (NO)(2)/NI-2 INTERACTIONS - A DENSITY-FUNCTIONAL STUDY/

Authors
DUARTE HA SALAHUB DR
Citation
Ha. Duarte et Dr. Salahub, NO NI, NO/NI-2, AND (NO)(2)/NI-2 INTERACTIONS - A DENSITY-FUNCTIONAL STUDY/, JOURNAL OF PHYSICAL CHEMISTRY B, 101(38), 1997, pp. 7464-7471
Citations number
53
Categorie Soggetti
Chemistry Physical
Journal title
JOURNAL OF PHYSICAL CHEMISTRY B
ISSN journal
15206106 → ACNP
Volume
101
Issue
38
Year of publication
1997
Pages
7464 - 7471
Database
ISI
SICI code
1089-5647(1997)101:38<7464:NNNA(I>2.0.ZU;2-V
Abstract
Density functional methods were used to study the structural and vibra tional properties of NO adsorbed on the Ni atom and Ni-2 as well as th e NO dimer ((NO)(2)) adsorbed on Ni-2. (NO)(2) is stabilized on Ni-2 w ith an optimized N-N bond distance of 1.61 Angstrom. A bonding analysi s was performed to understand the mechanisms of adsorption and of the stabilization of the NO dimer on Ni-2. The significance of the stabili zation of the NO dimer to the reaction path of NO adsorbed on metallic surfaces is also discussed briefly.