Diffusion processes of trimers on missing row surfaces: and

    Authors

    K. Sbiaai; A. Eddiai; Y. Boughaleb; M. Mazroui; J. Y. Raty; M. Meddad;A. Kara

    Comments

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    Abbreviated Journal Title

    Opt. Quantum Electron.

    Keywords

    Trimer; Leapfrog process; Concerted jump; Molecular dynamics; simulations; Missing row surface; FRAMEWORK SOLID ELECTROLYTES; BROWNIAN PARTICLES; POTENTIALS; Engineering, Electrical & Electronic; Optics

    Abstract

    A semi-empirical potential according to the embedded atom, has been applied to investigate the diffusion of trimers by computing the energy barriers for different mechanisms. Our attention was more focused on the leapfrog process which is likely to occur on missing row surfaces. The activation barriers of this mechanism are calculated using drag method at 0K. These barriers are found to be 0.64 and 0.68 eV for hopping out the channel for (110) respectively. While for hopping down at the other side they are about 0.42 and 0.32 eV. Moreover, a deep metastable position is observed during leapfrog diffusion leading to some spectacular trimer motion. At high temperature and essentially for (110), we also observed a competition between leapfrog process and concerted jump mechanism with a deformation of trimer geometry. Implications of these findings are briefly discussed.

    Journal Title

    Optical and Quantum Electronics

    Volume

    46

    Issue/Number

    1

    Publication Date

    1-1-2014

    Document Type

    Article

    Language

    English

    First Page

    15

    Last Page

    22

    WOS Identifier

    WOS:000329322800003

    ISSN

    0306-8919

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