【摘要】 用密度泛函理论中的广义梯度近似方法研究了Rh_nBe(n=1～7)团簇的结构和磁性.结果表明:在Rh_n团簇上附加一个Be原子后,对Rh_n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.Rh_nBe与Rh_n团簇的稳定性变化趋势相一致,但Rh_nBe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Rh_nBe团簇的总磁矩大于Rh_n团簇的磁矩,反之则小于Rh_n团簇的磁矩.更多还原

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