Benzene adsorption on the Rh(111) metal surface: A theoretical study

E. L. Garfunkel, C. Minot, A. Gavezzotti, M. Simonetta

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Abstract

The chemisorption of benzene on the Rh(111) surface is studied in the general framework of the extended Hückel theory, with optimized Rh parameters. MO arguments are used to discuss the main features of the electronic interaction of the aromatic system with the surface. Binding energy curves for adsorption on the most likely surface sites are computed, and the effect of the CH bond back-bending and of tilting of the benzene plane are examined. The most favorable chemisorption geometry is found when the C-atom ring is parallel to the surface and the center of the ring is above a threefold hollow site, but H atoms are farther away from the surface than C atoms. The optimum CRh distance compares well with those found in metal complex molecules. The on-top site is unfavorable for benzene chemisorption. The results of tight-binding calculations on infinite slabs agree with, and support, those of simple cluster calculations. A slight "Kekulé distortion" and a small activation barrier to chemisorption are predicted.

Original languageEnglish
Pages (from-to)177-197
Number of pages21
JournalSurface Science
Volume167
Issue number1
DOIs
Publication statusPublished - Mar 1 1986

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ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

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