The purpose of this novel work is to calculate the cohesive energy of FCC transition metallic nanoparticles that comprise up-to-12215 atoms. In this paper, a modification of the universal pair potential function proposed by Rose et al. (1981), is introduced. While Rose's function works fine for bulk materials, it fails to predict the experimental results for FCC metallic nanoparticles. The Chen-Mobius method was used to construct the modified pair potential which had been summed over all pairs of atoms within a given nanoparticle. Although simple, this method accurately predicts the experimental cohesive energy reported for FCC-transition metallic nanoparticles in the literature.
The size-dependent potential parameters method is used to investigate the effect of many-body interactions on the structural stabilities and the cohesive energy of molybdenum (Mo) and tungsten (W) spherical metallic nanoparticles. The total interaction energy is represented in terms of a two-body Mie-type potential plus a three-body Axilord–Teller-type potential. Results emphasized the importance of multi-body forces to explain nano-structures. The predicted cohesive energy for these nanoparticles is observed to decrease with decreasing sizes, a result which is in agreement with experimental results.
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