Electronic Structure of Polymeric μ-Cyclopentadienyl Transition Metal Atom Complex

Abstract

We focused on cyclopentadienyl ring–metal atom [(Cp)‒M (M = Fe, Co, Ni)] complexes adsorbed on an Au or Pt slab and examined the electronic structure by performing tight-binding band calculations. The calculation results suggested a change in the bonding character of the C‒M bond in the complex adsorbed on the Pt slab. It was found that the Cp‒Ni complex was energetically feasible with regard to its adsorption on the Pt slab. On the other hand, other Cp‒M (M = Fe and Co) complex was not stabilized by the adsorption on the Au or Pt slab.

Keywords:

• Aromatics
• gold
• interface states
• platinum

Acknowledgment

The author would like to thank Prof. R. Hoffmann and his coworkers for permission to use the YAeHMOP program.