Structure, dynamics and thermodynamics of a metal chiral surface: Cu(532)

    Authors

    A. Kara;T. S. Rahman

    Comments

    Authors: contact us about adding a copy of your work at STARS@ucf.edu

    Abbreviated Journal Title

    J. Phys.-Condes. Matter

    Keywords

    EMBEDDED-ATOM-METHOD; RESOLVENT-MATRIX; Physics, Condensed Matter

    Abstract

    The structure, vibrational dynamics and thermodynamics of a chiral surface, Cu(532), have been calculated using a local approach and the harmonic approximation, with interatomic potentials based on the embedded atom method. Relaxation of the atomic positions to the optimum configuration results in a complex relaxation pattern with strong contractions in the bond length of atoms near the kink and the step sites and an equivalently large expansion near the least under-coordinated surface atoms. The low coordination of the atoms on the surface substantially affects the vibrational dynamics and thermodynamics of this system. The local vibrational density of states shows a deviation from the bulk behaviour that persists down to the tenth layer, resulting in a substantial contribution of the vibrational entropy to the excess free energy amounting to about 90 meV per unit cell at 300 K.

    Journal Title

    Journal of Physics-Condensed Matter

    Volume

    18

    Issue/Number

    39

    Publication Date

    1-1-2006

    Document Type

    Article

    Language

    English

    First Page

    8883

    Last Page

    8890

    WOS Identifier

    WOS:000241269800021

    ISSN

    0953-8984

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