CO adsorption on small cationic, neutral, and anionic Aun (n=1–6) clusters has been investigated using density functional theory in the generalized gradient approximation. Among various possible CO adsorption sites, the on-top (one-fold coordinated) is found to be the most favorable one, irrespective of the charge state of the cluster. In addition, planar structures are preferred by both the bare and the CO-adsorbed clusters. The adsorption energies of CO on the cationic clusters are generally greater than those on the neutral and anionic complexes, and decrease with size. The adsorption energies on the anions, instead, increase with cluster size and reach a local maximum at Au5CO−, in agreement with recent experiment. The differences in adsorption energies for the different charge states decrease with increasing cluster size.

The magnetoresistance of epitaxial Nd0.7Sr0.3MnOδ thin films has been studied. A giant magnetoresistance, with more than 4 orders of magnitude change in resistance (−ΔR/RH≳106%), was obtained at ∼60 K and a magnetic field of 8 T. This giant magnetoresistance (GMR) ratio is about one order of magnitude larger than the highest value reported previously which was observed in La–Ca–Mn–O film. We have also obtained a large GMR ratio with −ΔR/RH≳3000% for H=5 T in an in situ Nd0.7Sr0.3MnOδ thin film, a much larger effect than the previous results in doped manganese oxide films in which a large GMR ratio was obtained only in postannealed samples. Our results also show that the GMR effect in these films can be strongly influenced by the thin-film preparation conditions.

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Electronic structure and transport properties of the fullerene 82 and the metallofullerene Gd@82 are investigated with density functional theory and the Landauer-Buttiker formalism. The ground state structure of Gd@82 is found to have the Gd atom below the C-C bond on the C2 molecular axis of 82. Insertion of Gd into 82 deforms the carbon chain in the vicinity of the Gd atoms. Significant overlap of the electron distribution is found between Gd and the 82 cage, with the transferred Gd electron density localized mainly on the nearest carbon atoms. This charge localization reduces some of the conducting channels for the transport, causing a reduction in the conductivity of the Gd@82 species relative to the empty 82 molecule. The electron transport across the metallofullerene is found to be insensitive to the spin state of the Gd atom.

We have used spin-polarized scanning tunneling spectroscopy to observe the spinpolarization state of individual Fe and Cr atoms adsorbed onto Co nanoislands. Both of these magnetic adatoms exhibit stationary out-of-plane spin-polarization due to their direct exchange interaction with the substrate, but the sign of the exchange coupling between electron states of the adatom and the surface state of the Co island is opposite for the two: Fe adatoms exhibit parallel spin-polarization to the Co surface state while Cr adatoms exhibit antiparallel spin-polarization. First-principles calculations predict ferromagnetic and antiferromagnetic alignment of the spin moment for individual Fe and Cr adatoms on a Co film, respectively, implying negative spin-polarization for Fe and Cr adatoms over the energy range of the Co surface state.