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A first-principles investigation for bond selective chemical experiments

Fe, Cu atoms and CO molecules were manipulated with a STM tip on a Ag(110) surface, and one or two CO can transfer from the surface and bond with an metal atom in recent experiments (H. L. Lee and W. Ho, Science, 1999, 286, 1719; Phys. Rev. B, 2000, 61, R16347). We performed a first principles investigation for the experiments, using cluster models and the local density approximation. The experimental adsorbed geometries were explained. The structural parameters and binding energies were obtained. The STM topographic images were reproduced well. The experimental vibrational frequencies were achieved accurately by a simple method. The geometries and C O stretch frequencies were predicted for other four metal atoms. The six metal atoms can be divided into two classes due to whether their d orbitals are fully occupied, and each class corresponds to a set of properties. Our methods will be useful to deal with more systems about the bond selective chemistry.