Structural evolution and magnetic properties of ScLi_n( = 2–13)clusters: A PSO and DFT investigation

【摘要】 The stable geometries,electronic structures,and magnetic behaviors of the ScLin_n=2-13 clusters are investigated by using particle swarm optimization（PSO） and density functional theory（DFT）.The results show that these clusters have three-dimensional（3 D） structures except ScLi2,and ScLi₁₂,and ScLi₁₃ that possess the cage-like structures.In analyses of the average binding energy,second-order difference of energy,and fragmentation energy,ScLi12 cluster is identified as magnetic superatom.The magnetic moment for each of these clusters owns an oscillating curve of different cluster sizes,and their magnetic moments are further investigated using molecular orbitals and jellium model.Of ScLi_n（n=2-13） clusters,ScLi12 has the largest spin magnetic moment（3 μ_B）,and molecular orbitals of ScLi12 can be described as1 S²1 P¹ D_α⁵ D_β².Additionally,Mulliken population and AdNDP bonding analysis are discussed and the results reveal that the Sc atom and Li_n atoms make equal contribution to the total magnetic moment,and atomic charges transfer between Sc atoms and Li atoms.更多还原

【Abstract】 The stable geometries,electronic structures,and magnetic behaviors of the ScLin_n=2-13 clusters are investigated by using particle swarm optimization（PSO） and density functional theory（DFT）.The results show that these clusters have three-dimensional（3 D） structures except ScLi2,and ScLi₁₂,and ScLi₁₃ that possess the cage-like structures.In analyses of the average binding energy,second-order difference of energy,and fragmentation energy,ScLi12 cluster is identified as magnetic superatom.The magnetic moment for each of these clusters owns an oscillating curve of different cluster sizes,and their magnetic moments are further investigated using molecular orbitals and jellium model.Of ScLi_n（n=2-13） clusters,ScLi12 has the largest spin magnetic moment（3 μ_B）,and molecular orbitals of ScLi12 can be described as1 S²1 P¹ D_α⁵ D_β².Additionally,Mulliken population and AdNDP bonding analysis are discussed and the results reveal that the Sc atom and Li_n atoms make equal contribution to the total magnetic moment,and atomic charges transfer between Sc atoms and Li atoms.更多还原