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We employ density functional calculations to present a detailed picture of the atomic-level interactions at doped Al 2 O 3 /Ni interfaces. In particular, we emphasize the importance of local structural and electronic relaxation in determining the global adhesion between metal/ceramic couples. We find localized metalmetal and dopant metal-oxo bonding can produce strong interface adhesion even where no new interfacial reaction product is formed, driven by a combination of oxide donation to dopant acceptor orbitals along with localized covalent dopant metal-oxo and several types of metal-metal bonds. Understanding the local mechanisms of strengthening heterogeneous interfaces may result in practical advances ranging from coating to catalytic applications.

Near degeneracies and strong spin polarization are characteristics of transition metals that offer challenges to the pseudopotential approximation. Here we investigate the spin dependence of pseudopotentials generated from atomic, all-electron density-functional calculations. Different spins are found to require different pseudopotentials for any spin-polarized atom. Ignoring this leads to significant errors in the representation of all but the nonmagnetic configurations. Including a correction that is linear in the local spin polarization results in a spin-dependent expression, which dramatically improves the transferability of the atomic pseudopotential beyond previous nonlinear core corrections. ͓S0163-1829͑98͒50544-9͔

structure structure (organic substances) K 9000 -055Methyl Substitution in Carbenes: Lack of Steric or Hyperconjugative Stabilization Effects on the CH3CH Singlet-Triplet Splitting -(ab initio calculations).-(KHODABANDEH, S.; CARTER, E. A.; J. Phys.