搜索

x
中国物理学会期刊

笼状Au20内掺M13(M=Fe,Ti)团簇磁性的密度泛函计算研究

CSTR: 32037.14.aps.58.5370

The magnetism of M13-doped cagelike structure of gold clusters (M = Fe, Ti):density functional calculations

CSTR: 32037.14.aps.58.5370
PDF
导出引用
  • 采用密度泛函理论中的广义梯度近似方法,对M13(M=Fe,Ti)以及M13内掺Au20团簇的几何结构和磁性进行了计算研究.结果表明:M13和M13内掺Au20团簇的几何结构在0.006—0.05 nm误差范围内保持着Ih对称性.Fe13团簇最低能态的总磁矩为44 μB,内掺到Au20笼中后形成的Fe13内掺Au20团簇的最低能态总磁矩为38 μB,且Au原子与内掺Fe13团簇之间存在着弱铁磁相互作用.Ti13团簇在总磁矩为6 μB时能量最低,掺入Au20笼后形成的Ti13内掺Au20团簇最低能态总磁矩是4 μB,内表面12个Ti原子与表面Au壳之间是弱铁磁相互作用,而与中心Ti原子之间是弱反铁磁相互作用.由于Au20笼状外壳的影响,Fe13内掺Au20和Ti13内掺Au20团簇中Fe13和Ti13的磁矩比无金壳的Fe13和Ti13团簇的磁矩分别减少了6.81 μB和2.88 μB.

     

    The geometric and magnetic properties of M13 and M13-doped Au20 (M = Fe, Ti) clusters have been studied using the generalized gradient approximation based on the density functional theory. The optimized geometries of the clusters are close to the Ih structure within 0.006—0.05 nm tolerance. The lowest-energy spin states of the Fe13 and Fe13-doped Au20 clusters are 44 μB and 38 μB, respectively, while there is week ferromagnetic interaction between the Fe and Au atoms for the Fe13-doped Au20 cluster. On the other hand, the lowest energy spin states of the Ti13 and Ti13-doped Au20 clusters are 6 μB and 4 μB, respectively. The magnetic ordering is in a week ferromagnetic arrangement between the 12 surface Ti atoms and Au atoms, while in a week antiferromagnetic arrangement between the 12 surface Ti atoms and the core Ti atom. Comparing with the bare Fe13 and Ti13 clusters, the magnetic moments of Fe13 and Ti13 in Fe13-doped Au20 and Ti13-doped Au20 clusters are reduced by 6.81 μB and 2.88 μB, respectively.

     

    目录

    /

    返回文章
    返回