Improved Cohesive Energy of Metallic Nanoparticles by Using L-J Potential with Structural Effect

In the present paper, a study has been made to calculate the cohesive energy of metallic nanoparticles through L-J potential. The calculation shows that the cohesive energy of the small particles decreases with decreasing the particles size. Further, a comparison of experimental values of size-dependent molybdenum (Mo) and tungsten (W) nanoparticles gives good results to our theoretical calculation for regular octahedron structure as per the finding of experimental report by Kim et al. (Chem Phys Lett 354:165, 2002) rather than for cubic (FCC).