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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.
The structure and magnetism of Rh_nBe (n = 1 ~ 7) clusters have been studied by means of generalized gradient approximation in density functional theory. The results show that the structure of Rh_n clusters is not affected by the addition of a Be atom The bond length of Rh atom coordinated with Be atom increased to some extent.The stability trend of Rh_nBe and Rh_n clusters was consistent but the Rh_nBe cluster was more stable.The loss of electron and moment Are relatively small.And Rh atoms coordinated with Be atoms are electron acceptors.The magnetic moment of the cluster mainly comes from the contribution of Rh atoms.The total magnetic moment of Rh_nBe cluster is bigger than that of Rh_n cluster if the Be atom is positive magnetic moment Moments, and vice versa is less than Rh_n cluster magnetic moment.