Ab Initio Study on Structural and Magnetic Properties of Ni-Pd and Ni-Pt Linear and Zigzag Nanowires

Employing the accurate frozen-core full-potential projector augmented-wave method,the self-consistentelectronic structure calculations were carried out on pure Ni,Pd,Pt and mixed Ni-Pd and Ni-Pt free-standing linear andzigzag nanowires.The bond lengths for all these systems are generally increased as their structures change from the linearto the zigzag chain.The bond lengths for Ni-Pd and Ni-Pt wires are in between the values of corresponding pure systemand the bond angles around 60° suggesting the possible formation of Ni-Pd and Ni-Pt bimetallic materials.In mixedNi-Pd and Ni-Pt chains,the Ni,Pd,and Pt atoms have quite high local magnetic moments.The calculations suggestthat the magnetic moments in linear nanowires are generally larger than the ones of corresponding zigzag nanowires.Itis found that there is hybridization between Ni 3d and Pd 4d,Ni 3d and Pt 5d states,which may significantly affectstructural stability and magnetism of Ni-Pd and Ni-Pt nanowires.