物理化学学报 >> 2004, Vol. 20 >> Issue (09): 1118-1122.doi: 10.3866/PKU.WHXB20040912

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Con(n=2～10)团簇的结构和磁性

吕瑾;许小红;武海顺   

  1. 山西师范大学化学与材料科学学院,临汾　041004
  • 收稿日期:2004-02-11 修回日期:2004-05-10 发布日期:2004-09-15
  • 通讯作者: 武海顺 E-mail:wuhs@dns.sxtu.edu.cn

Structure and Magnetism of Con(n=2～10) Clusters

Lü Jin;Xu Xiao-Hong;Wu Hai-Shun   

  1. School of Chemistry and Material Science, Shanxi Normal University, Linfen　041004
  • Received:2004-02-11 Revised:2004-05-10 Published:2004-09-15
  • Contact: Wu Hai-Shun E-mail:wuhs@dns.sxtu.edu.cn

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摘要： 采用密度泛函理论中的局域自旋密度近似(LSDA)和广义梯度近似(GGA)对Con(n=2～10)团簇的几何构型进行优化，并对能量、频率和磁性进行了计算,两种方法确定的基态构型完全一致,并从平均键长、平均配位数和对称性对磁性的影响进行了理论探讨.研究表明, Con(n=2～10)基态团簇的磁性在n=2～4时主要受平均键长的影响,在n=5～9时主要受平均配位数的影响,在n=10时受原子间距和平均配位数的相互影响,最终导致与Co8基态团簇具有相同的磁性.基态团簇在Co5和Co9出现了磁性局域最小点.

关键词: 团簇, 基态构型, 磁矩, 平均键长, 平均配位数, 对称性

Abstract: All geometry structures of Con(n=2～10) clusters have been optimized, and the energy, frequency and magnetism of Con(n=2～10) clusters were calculated using the local spin density approximation and generalized gradient approximation of density functional theory. We found the same ground state structures in the two methods, and discussed theoretically the influence of the average coordination number, average bond length and symmetry on clusters magnetism. For Con(n=2～4) clusters, the magnetism of ground states strongly depends on average bond length, for Con(n=5～9),it strongly depend on average coordination number, for Co10,the factors of interatomic distance and average coordination number together lead to the same magnetism as Co8 cluster. Average moments of Co5 and Co9 present magnetic magic number.

Key words: Clusters, Structure of ground state, Magnetic moment, Average bond length, Average coordination number, Symmetry