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Interatomic potentials with multi-body interactions

Haliciogli, T.
Pamuk, H. O.
Erkoç, Sevilay
Various model potentials comprising two‐ and three‐body interactions are analyzed comparatively. In this study Tersoff (T), Tersoff‐Dodson (TD), Stillinger‐Weber (SW), and Pearson‐Takai‐Halicioglu‐Tiller (PTHT) potentials are included and their capabilities in reproducing various bulk, surface, and small cluster properties of silicon are investigated. For a proper comparison properties of small Si clusters are also calculated in this work using the PTHT function. Applicability and limitations of each potential are delineated and discussed. In general, structural properties calculated by these functions are found to be in better agreement with experiments than corresponding energy‐related properties.