DFT study of the structures and properties of Pt_n Ni_m(n+m≤5,n,m≠0)clusters

Geometry Structures of Pt_n Ni_m(n+ m≤5,n,m≠0)clusters are optimized by density functional theory(DFT)B3LYP at lanl2dz level,the ground state structures are decided as well.In addition,to the ground state clusters,average binding energy,magnetism,as well as five-atom clusters' vibrational frequencies and spectrums have been analyzed.It is shown that the ground state structures tend to spatial structure,the ground state structure of three-atom clusters are triangle,four-atom clusters are tetrahedron, and five-atom clusters are ship-shape.PtNi_n(n = 2-4)clusters show antiferromagnetism,while others show ferromagnetism,and all Pt/Ni clusters exhibit a similar magnetism character to pure Ni clusters. Their magnetic moments can be divided into two stages:clusters' magnetic moments are 2_(μB)when 2 ≤n+m≤4,while clusters' magnetic moments increase suddenly up to 4_(μB)when n+m=5.Moreover, five-atom clusters have nine vibrational modes which show both Infrared and Raman activeness.