Structure And Magnetic Properties Of Small Size TMA_n(TM=Fe,V;A=Li,Na)clusters

In this paper,binary transition metal clusters VLi_n（n=2-13）and FeNa_n（n=2-13）are studied in detail based on density functional theory（DFT）.The ground state structure,stability,electronic structure,magnetic properties and so on are mainly analyzed.（1）for VLi_n（n=2-13）clusters.The geometric configuration of the ground state structure is analyzed,and it is found that the geometric configuration tends to be a 3D cage structure with the increase of the number of atoms in the cluster.The relative stability is discussed,the average binding energy,the second-order energy difference and the dissociation energy are calculated,and VLi₁₂ is identified as a magic cluster.Through the change of magnetic moment with size of VLi_n（n=2-13）cluster,it is found that when n≤8,the magnetic moment shows odd-even oscillation,and then the magnetic moment gradually decreases to 0.The electronic structure of VLi_n（n=2-13）clusters was observed,and the electronic arrangement and magnetic sources of VLi₁₂were discussed in detail.（2）for FeNa_n（n=2-13）clusters,the lowest energy structure is screened by particle swarm optimization algorithm software.Through the observation of the structure of FeNa_n（n=2-13）clusters,it is found that when n≤5,the geometric configuration of clusters is plane or quasi-plane.Since then,with the increase of the number of Na atoms,its structure has gradually changed to a 3D cage configuration.In order to measure the stability of FeNa_n（n=2-13）clusters,the average binding energy,second-order energy difference and dissociation energy are also calculated.It is found that FeNa₅,FeNa₇,FeNa₉ and FeNa₁₂ are more stable than their neighboring clusters.in order to judge the magnetic stability of FeNa_n（n=2-13）clusters,the spin energy gap analysis was done,and the variation of magnetic moment with the size of FeNa_n（n=2-13）clusters was plotted.The electronic structure and the magnetic properties of FeNa₇ clusters were analyzed and discussed by PDOS.Finally,the charge transfer mechanism and hybridization in FeNa_n（n=2-13）clusters are analyzed.