Formation and properties of iron-based magnetic superhalogens A theoretical study

来源 :第五届全国计算原子与分子物理学术会议 | 被引量 : 0次 | 上传用户:sk01230147
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  In order to explore new magnetic superhalogens,we have systematically investigated the structures,electrophilic properties,stabilities,magnetic properties and fragmentation channels of neutral and anionic FemFn(m=1,2; n=1-7)clusters using density functional theory.Our results show that a maximum of six F atoms can be bound atomically to one Fe atom,and the Fe-Fe bonding is not preferred in Fe2Fn 0/-clusters.The computed electron affinities indicate that FeFn with n ≥ 3 are superhalogens,while Fe2Fn can be classified as superhalogens for n ≥ 5.To further understand their superhalogen characteristic,the NPA charge distribution and the HOMOs of anionic clusters were also analyzed.When the extra negative charge and the content of HOMO are mainly located on F atoms,the clusters could be classified as superhalogens with EAs substantially surpass that of Cl.By calculating the binding energies per atom and the HOMO-LOMO gaps,FeF3,FeF4 ˉ,Fe2F4,Fe2F5 ˉ and Fe2F7 ˉ clusters were found to have the higher stabilities,corresponding to the Fe atoms are attained at their favorite +2 and +3 oxidation state.Furthermore,we also predicted the most preferred fragmentation channel and product for all the ground state clusters.Even more striking is the fact that both neutral and anionic FemFn(m=1,2; n=1-7)clusters carry large magnetic moments which mainly come from 3d orbital of iron atom.
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