密度泛函理论对FeBe_n(n=2～12)团簇结构和性质的研究  

Density Functional Theory Study on the Structure and Properties of FeBe_n(n=2～12) Clusters

作　　者：葛桂贤[1] 曹海滨[1] 

机构地区：[1]石河子大学师范学院物理系,新疆石河子832003

出　　处：《咸阳师范学院学报》2008年第4期18-21,共4页Journal of Xianyang Normal University

基　　金：石河子大学高层次人才专项科研项目(RCZX200747)

摘　　要：采用密度泛函理论中的广义梯度近似对FeBen(n=2～12)团簇的几何构型进行优化,在考虑了电子的自旋多重度的情况下对能量、频率和磁性进行了计算。结果表明,FeBen团簇的稳定结构可以通过在FeBen-1团簇上面戴帽铍原子生长而成;FeBen团簇最低能量结构的自旋多重度是1、3和5;当n=5、7、12时,Fe-Be键长的减小以及对称性的降低导致Fe原子的磁矩为零。通过对团簇电子性质的分析发现,掺杂Fe可以增强铍团簇稳定性;n=5、10是团簇的幻数。Geometric structures of FeBen （ n=2～12 ） clusters are optimized by density functional theory. Energy, vibrational frequency and magnetism have been calculated. The results indicate that FeBen geometries are generated with one Be atom being face capped on the FeBen-1 clusters; the spin multiplicities of the lowest energy structure are 1, 3 and 5; The magnetic moment of the Fe atom in FeBen （n=5, 7, 12） are quenching due to short Fe - Be average bond distance and low symmetry. By analyzing electronic properties, it is concluded that the impurity increases the stabilities and the chemical activation of host cluster, and FeBe5 and FeBe10 clusters are more stable than neighborin ones.

关 键 词：FeBen团簇 自旋多重度 磁矩 电子性质 

分 类 号：O562[理学—原子与分子物理]