Vibrational analysis of formate adsorbed on Ni(110): LCGTO-MCP-LSD study

J. Ushio, I. Pápai, A. St-Amant, D. R. Salahub

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25 Citations (Scopus)

Abstract

Two possible adsorption sites of formate on the Ni(110) surface were investigated by local spin density functional calculations. The results for the model clusters, (HCOO)Ni4 ad (HCOO)Ni7 corresponding to the two adsorption sites, support the assignment by Jones et al., that is, the formate species is adsorbed with the oxygen atoms on top of the nickel atoms. The vibrational frequencies of HCOO obtained for (HCOO)Ni4 agree well with the experimental values for HCOO/Ni(110).

Original languageEnglish
JournalSurface Science
Volume262
Issue number3
DOIs
Publication statusPublished - Feb 15 1992

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formic acid
Lysergic Acid Diethylamide
formates
Adsorption
Atoms
adsorption
Vibrational spectra
Nickel
Density functional theory
oxygen atoms
nickel
Oxygen
atoms

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Condensed Matter Physics
  • Surfaces and Interfaces

Cite this

Vibrational analysis of formate adsorbed on Ni(110) : LCGTO-MCP-LSD study. / Ushio, J.; Pápai, I.; St-Amant, A.; Salahub, D. R.

In: Surface Science, Vol. 262, No. 3, 15.02.1992.

Research output: Contribution to journalArticle

Ushio, J. ; Pápai, I. ; St-Amant, A. ; Salahub, D. R. / Vibrational analysis of formate adsorbed on Ni(110) : LCGTO-MCP-LSD study. In: Surface Science. 1992 ; Vol. 262, No. 3.
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