Higher Order Multipole Potentials and Electrostatic Screening Effects on Cohesive Energy and Bulk Modulus of Metallic Nanoparticles

摘要

Higher order multipole potentials and electrostatic screening effects are introduced to incorporate the dangling bonds on the surface of a metallic nanopaticle and to modify the coulomb like potential energy terms,respectively. The total interaction energy function for any metallic nanoparticle is represented in terms of two- and three-body potentials. The two-body part is described by dipole-dipole interaction potential,and in the three-body part,triple-dipole (DDD) and dipole-dipole-quadrupole(DDQ) terms are included.The size-dependent cohesive energy and bulk modulus are observed to decrease with decreasing sizes,a result which is in good agreement with the experimental values of Mo and W nanoparticles.