Elektronik ve Haberleşme Mühendisliği Bölümü Yayın Koleksiyonu

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  • Article
    Citation - WoS: 24
    Citation - Scopus: 24
    Molecular Dynamics Simulation of the Melting Behaviour of 12-, 13-, 14-Atom Icosahedral Platinum Clusters
    (Iop Publishing Ltd, 2004) Sebetci, A; Guvenc, ZB
    Using the molecular dynamics simulation technique, we have studied the melting behaviour of free, icosahedral Pt-N clusters in the size range of N = 12-14. The Voter and Chen version of an embedded-atom model, derived by fitting to experimental data of both the diatomic molecule and bulk platinum simultaneously, has been employed in this study. We present an atom-resolved analysis method that includes physical quantities such as the root mean square bond-length fluctuation and coordination number for individual atoms as functions of temperature. The results show that while the 13-atom icosahedron and the 12-atom cluster with a vacancy on the icosahedral surface exhibit one-stage melting, the 14-atom cluster with an adatom on the icosahedral surface undergoes two-stage melting, as the temperature increases.