DFT Study on the Interaction of O2 Molecule with Co-(6)Ppy Clusters

抄録

We study O2 interaction with Co-(6)Ppy clusters using DFT calculations. We find that O2 adsorbs on the　clusters with side-on configuration with 10% elongation of O-O bond, due to the interaction between the Co d-orbitals and the O2 anti-bonding orbital. Calculated O2 dissociation energies on the clusters span from 0.89 to 1.24eV, depending　on the amount of the charge transfer from the clusters toward the O2 molecule in the transition state.