Ab initio calculation for magnetism of Pd nanoparticles

Abstract

Magnetism of Pd nanoparticles consisting of 14-85 atoms has been discussed in terms of theoretical approach based on the ab initio calculation using the linear augmented plane wave method. The magnetic moment increases with increasing atom number, indicating that the magnetism is the resulting effect of the cooperative electron interaction in the crystals. The magnitude of the moment is as small as 0.28 /spl mu//sub B/ at the surface for the 14 atoms particle and increases up to 0.8 /spl mu//sub B/ in the 85 atoms particle. In the particle including 85 Pd atoms, it is found that the magnitude of the moment at the surface and inner atoms are almost identical, implying that, there lies only three lattice planes between the surface and center atoms and this is still insufficient to discuss the magnetism of the surface and inner atoms.