Molecular orbital model for pyridine/α-pyridyl adsorption on metal surfaces

Travis E. Jones, Chen Zuo, Paul W. Jagodzinski, Mark E. Eberhart

Research output: Contribution to journalArticlepeer-review

13 Scopus citations


Electronic density functional calculations were used to explain the proposed formation of α-pyridyl from pyridine on silver, copper, cadmium, and gold surfaces. Our results show that the formation of α-pyridyl is governed by the mixing of metal wavefunctions with pyridine's near-HOMOs. When the organic orbitals mix with metal sp-character, a bonding interaction results and pyridine is the dominant surface species. If the metal orbitals mixing most strongly with the pyridine near-HOMOs are of d-character then an antibonding or nonbonding interaction results and α-pyridyl is the dominant surface species. A predicted correlation between the ratio of the concentration of the two surfaces species and the applied electrode potential is supported by analysis of surface-enhanced Raman data.

Original languageEnglish (US)
Pages (from-to)5493-5496
Number of pages4
JournalJournal of Physical Chemistry C
Issue number14
StatePublished - Apr 12 2007
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • General Energy
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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