Theoretical study bondingon Fe-Al clusters：law and electronicgeometric structure,structures  

作　　者：CHENShougang YINYansheng WANGDaoping LUYao 

机构地区：[1]InstituteofMaterialsScienceandEngineering,OceanUniversityofChina,Qingdao266003,China [2]KeyLaboratoryofLiquidStructureandHeredityofMaterials,MinistryofEducation,ShandongUniversity,Jinan250061,China

出　　处：《Progress in Natural Science:Materials International》2004年第8期675-680,共6页自然科学进展·国际材料（英文版）

摘　　要：Structures of the small Fe-Al clusters with different atom proportion are calculated using the B3LYP method in density functional theory (DFT). Calculated results show that the Al atoms lose electrons easily while the Fe atoms capture electrons easily. The most stable geometry is the bonding between Fe and Fe atoms and between Fe and Al atoms with the largest possibility, and the cluster stability law with the same atom proportion accords with the change of the highest occupied molecular orbital (HOMO) energy and the entropy of cluster system. Moreover, the electronic structure study of the ground-state Fe3Al and Fe2CrA1 clusters shows that the substitution of Cr atom for the Fe atom located at the next neighboring site of A1 atom reduces localized electrons not only between Al atom and the next neighboring Cr atom, hut also between Al atom and the nearest neighboring Fe atom. Although the substitution increases the plasticity and the magnetism of intermetallic compound, the stability of the system slightly decreases. Our theoretical results agree well with the experimental results.

关 键 词：密度功能理论 B3LYP 铁铝金属间复合物 磁性 电子结构 纳米束 

分 类 号：TG143[一般工业技术—材料科学与工程]