Vibration spectra of single atomic nanocontacts

B. Bourahla, A. Khater, O. Rafil, R. Tigrine

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    Abstract

    This paper introduces a simple model for an atomic nanocontact, where its mechanical properties are analysed by calculating numerically the local spectral properties at the contact atom and the nearby atoms. The standard methodology for calculating phonon spectral densities is extended to enable the calculation of localized contact modes and local density of states (DOS). The model system considered for the nanocontact consists of two sets of triple parallel semi-infinite atomic chains joined by a single atom in between. The matching method is used, in the harmonic approximation, to calculate the local Green's functions for the irreducible set of sites that constitute the inhomogeneous nanocontact domain. The Green's functions yield the vibration spectra and the DOS for the atomic sites. These are numerically calculated for different cases of elastic hardening and softening of the nanocontact domain. The purpose is to investigate how the local dynamics respond to local changes in the elastic environment. The analysis of the spectra and of the DOS identifies characteristic features and demonstrates the central role of a core subset of these sites for the dynamics of the nanocontact. The system models a situation which may be appropriate for contact atomic force microscopy.

    Original languageEnglish
    Article number001
    Pages (from-to)8683-8691
    Number of pages9
    JournalJournal of Physics Condensed Matter
    Volume18
    Issue number39
    DOIs
    Publication statusPublished - 4 Oct 2006

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    ASJC Scopus subject areas

    • Materials Science(all)
    • Condensed Matter Physics

    Cite this

    Bourahla, B., Khater, A., Rafil, O., & Tigrine, R. (2006). Vibration spectra of single atomic nanocontacts. Journal of Physics Condensed Matter, 18(39), 8683-8691. [001]. https://doi.org/10.1088/0953-8984/18/39/001