FeB_N(N≤3)团簇的结构与磁性  

Structures and magnetism of FeB_N(N≤3) clusters

作　　者：闫玉丽[1] 赵文杰[1] 高丽珍[1] 侯卫周[1] 王渊旭[1] 

机构地区：[1]河南大学理论物理研究所,开封475004

出　　处：《原子与分子物理学报》2008年第3期590-594,共5页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(10174086)

摘　　要：基于第一性原理,利用密度泛函理论中的广义梯度近似(GGA)对FeBN(N≤3)团簇进行了结构优化、能量和频率的计算,得到了FeBN(N≤3)团簇在不同自旋多重度下的平衡结构并确定了团簇的基态构型.结果表明,FeBN(N≤3)基态团簇的自旋多重度分别为4、3、2.我们对FeBN基态团簇的磁性做了系统的研究,得出了Fe原子磁矩和团簇总磁矩随团簇尺寸增大而减小的结论.Based on first-principle, we optimized all geometric structures of FeBm （N≤3）dusters, calculated the energies and frequencies by using the generalized gradient approximation（GGA） density functional theory. We obtained the structures of FeBN （N≤3）clusters at different spin multiplicities and confirmed the groundstate structures of FeBN（N≤3）clusters. The results indicate that the spin multiplicities of the ground-state clusters are 4,3 and 2, respectively, we also studied magnetism properties of the ground-state clusters systematically and found that both the magnetic moment of Fe atom and the total magnetic moment of cluster are decreasing with the increasing of cluster size.

关 键 词：FeBN团簇 自旋多重度 磁矩 密度泛函理论 

分 类 号：O641[理学—物理化学]