物理化学学报 >> 2010, Vol. 26 >> Issue (05): 1391-1395.doi: 10.3866/PKU.WHXB20100537

量子化学及计算化学 上一篇    下一篇

Fe6-xAlx团簇的结构和磁性能

于帅芹, 贾祥凤, 董丽华, 尹衍升   

  1. 上海海事大学海洋材料科学与工程研究院, 上海 201306; 山东建筑大学市政与环境工程学院, 济南 250101
  • 收稿日期:2009-12-18 修回日期:2010-02-24 发布日期:2010-04-29
  • 通讯作者: 于帅芹 E-mail:sqyu@shmtu.edu.cn

Structures andMagnetic Properties of Fe6-xAlx Clusters

YU Shuai-Qin, JIA Xiang-Feng, DONG Li-Hua, YIN Yan-Sheng   

  1. Institute of Marine Materials Science and Engineering, Shanghai Maritime University, Shanghai 201306, P. R. China; School of Municipal and Environmental Engineering, Shandong Jianzhu University, Jinan 250101, P. R. China
  • Received:2009-12-18 Revised:2010-02-24 Published:2010-04-29
  • Contact: YU Shuai-Qin E-mail:sqyu@shmtu.edu.cn

摘要:

在密度泛函理论的BPW91水平上, 对Fe6-xAlx团簇进行了结构优化, 并将获得的最低能结构进行稳定性分析以及电子结构和磁性能的计算. 计算结果表明, 铁原子倾向团聚在一起并占据最高配位, Al原子则倾向分布在铁簇的周围尽最大可能地与Fe配位成键. Fe6-xAlx团簇的磁性随Al原子数目增加呈现下降趋势, 自然轨道分析揭示Fe 4s和Al 3s与Fe 3d之间的杂化是导致团簇磁矩下降的主要原因.

关键词: 密度泛函理论, Fe6-xAlx团簇, 结构, 磁矩

Abstract:

All possible geometrical structures of Fe6-xAlx clusters were optimized at the BPW91 level in density functional theory (DFT). The stability and electronic structures as well as magnetic properties of the lowest-energy structures are analyzed. Theoretical results show that iron atoms are brought together, yielding a maximum of Fe—Fe bonds, and aluminum atoms are located around the Fe core with a maximum of Fe—Al bonds. As the number of Al atoms increases, the total magnetic moments of Fe6-xAlx clusters decrease. Natural bond orbital analysis reveals that the hybridization between Fe 4s, Al 3s and Fe 3d results in decreasing the total magnetic moments of Fe6-xAlx clusters.

Key words: Density functional theory, Fe6-xAlx cluster, Structure, Magnetic moment

MSC2000: 

  • O641