RhnBe(n=1-7)团簇结构和磁性的密度泛函研究

用密度泛函理论中的广义梯度近似方法研究了RhnBe(n=1~7)团簇的结构和磁性。结果表明：在Rhn团簇上附加一个Be原子后，对Rhn团簇的结构影响不大，与Be原子相配位的Rh原子间的键长发生了不同程度的增大。RhnBe 与Rhn团簇的稳定性变化趋势相一致，但RhnBe团簇更加稳定。Be原子均失去电子，磁矩相对较小。与Be原子相配位的Rh原子均是电子受体。团簇磁矩主要来自Rh原子的贡献；若Be原子呈正磁矩，则RhnBe团簇的总磁矩大于Rhn团簇的磁矩，反之则小于Rhn团簇的磁矩。

Density functional theory study on geometrical structures and magnetisms of RhnBe(n=1-7) clusters

Geometrical structures and magnetisms of RhnBe(n=1~7) clusters were studied by using generalized gradient approximation in the density functional theory. The results show that the structures of Rhn in RhnBe clusters are similar to that of the corresponding Rhn cluster. The bond length between Rh atoms connected with Be atom in RhnBe clusters is larger than that between Rh atoms in Rhn cluster. The changes of stability in RhnBe and Rhn clusters with cluster size are similar to each other, but RhnBe clusters are more stable. Be atoms lose electrons and the magnetic moment becomes smaller in all RhnBe clusters. All Rh atoms connected with Be atom receive electrons. Magnetic moments of RhnBe clusters are due mainly to Rh atoms. If Be atom has positive magnetic moment, the magnetic moment of RhnBe cluster is larger than that of Rhn cluster, else it is smaller.