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A NEW EMPIRICAL MANY-BODY POTENTIAL-ENERGY FUNCTION - APPLICATION TO MICROCLUSTERS

1989-04-01
Erkoç, Şakir
A new empirical many‐body potential energy function is proposed which comprises two‐ and three‐body interactions. The two‐body potential is a kind of hybrid function and the three‐body potential is expressed in terms of the two‐body interactions. The parameters of the potential energy function can be easily evaluated using dimer data and the bulk cohesive energy of the system considered. The proposed potential energy function is parameterized for several elements in f.c.c., b.c.c., and diamond structures and is applied for the investigation of structural stability and energetics of microclusters. The agreement between the present results and literature values is good.