Molecular Crystals and Liquid Crystals, Vol.548, 265-271, 2011
Electronic Structure of Polymeric mu-Cyclopentadienyl Transition Metal Atom Complex
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.