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Register a new userIsland diffusion on metal fcc(100) surfaces
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Authors
J. Heinonen
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We present Monte Carlo simulations for the size and temperature dependence of the diffusion coefficient of adatom islands on the Cu(100) surface. We show that the scaling exponent for the size dependence is not a constant but a decreasing function of the island size and approaches unity for very large islands. This is due to a crossover from periphery dominated mass transport to a regime where vacancies diffuse inside the island. The effective scaling exponents are in good agreement with theory and experiments.
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We present a comparison between accurate textit{ab initio} calculations and a high-quality experimental data set (1986-2002) of electric-field gradients and magnetic hyperfine fields of Cd at different sites on Ni, Cu, Pd and Ag surfaces. Experiments found a systematic rule to assign surface sites on (100) and (111) surfaces based on the main component of the electric-field gradient, a rule that does not work for (110) surfaces. Our calculations show that this particular rule is a manifestation of a more general underlying systematic behavior. When looked upon from this point of view, (100), (111) emph{and} (110) surfaces behave in precisely the same way. The experimentally observed parabolic coordination number dependence of the Cd magnetic hyperfine field at Ni surfaces is verified as a general trend, but we demonstrate that individual cases can significantly deviate from it. It is shown that the hyperfine fields of other 5sp impurities at Ni surfaces have their own, typical coordination number dependence. A microscopic explanation for the different dependencies is given in terms of the details of the s-DOS near the Fermi level.
Scanning tunneling microscopy combined with molecular dynamics simulations reveal a dislocation-mediated island diffusion mechanism for Cu on Ag(111), a highly mismatched system. Cluster motion is tracked with atomic precision at multiple temperatures and diffusion barriers and prefactors are determined from direct measurements of hop rates. The non-monotonic size dependence of the diffusion barrier is in good agreement with simulations and can lead to enhanced mass transport upon coarsening, in surprising contrast to the traditional island diffusion models where diffusivity reduces with cluster size.
We investigate effects of doping on formation energy and concentration of oxygen vacancies at a metal oxide surface, using MgO (100) as an example. Our approach employs density-functional theory, where the performance of the exchange-correlation functional is carefully analyzed, and the functional is chosen according to a fundamental condition on DFT ionization energies. The approach is further validated by CCSD(T) calculations for embedded clusters. We demonstrate that the concentration of oxygen vacancies at a doped oxide surface is largely determined by formation of a macroscopically extended space charge region.
We have measured the transformation of pseudomorphic Ni films on Pd(100) into their bulk fcc phase as a function of the film thickness. We made use of x-ray diffraction and x-ray induced photoemission to study the evolution of the Ni film and its interface with the substrate. The growth of a pseudomorphic film with tetragonally strained face centered symmetry (fct) has been observed by out-of-plane x-ray diffraction up to a maximum thickness of 10 Ni layers (two of them intermixed with the substrate), where a new fcc bulk-like phase is formed. After the formation of the bulk-like Ni domains, we observed the pseudomorphic fct domains to disappear preserving the number of layers and their spacing. The phase transition thus proceeds via lateral growth of the bulk-like phase within the pseudomorphic one, i.e. the bulk-like fcc domains penetrate down to the substrate when formed. This large depth of the walls separating the domains of different phases is also indicated by the strong increase of the intermixing at the substrate-film interface, which starts at the onset of the transition and continues at even larger thickness. The bulk-like fcc phase is also slightly strained; its relaxation towards the orthomorphic lattice structure proceeds slowly with the film thickness, being not yet completed at the maximum thickness presently studied of 30 Angstrom (i.e. about 17 layers).
Lattice mismatch of Cu on Ag(111) produces fast diffusion for special magic sizes of islands. A size- and shape-dependent reptation mechanism is responsible for low diffusion barriers. Initiating the reptation mechanism requires a suitable island shape, a property not considered in previous studies of 1D island chains and 2D closed-shell islands. Shape determines the dominant diffusion mechanism and leads to multiple clearly identifiable magic-size trends for diffusion depending on the number of atoms whose bonds are shortened during diffusion.
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