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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_nAl(n=1～6)团簇的结构和磁性.结果表明:Rh(_n-1)Al和Rh_n(n=2～7)团簇结构是相似的,结合能随团簇尺寸变化趋势一致,原子间的s,p,d轨道杂化使得Rh_nAl团簇更加稳定.几乎所有Rh原子都是电子受体,Al-Rh键长越小.Rh原子得电子就越多.团簇磁矩主要来自Rh原子的贡献,Rh原子的4d轨道磁矩是Rh原子磁矩的主要部分.Al原子失去的电子越多,则其磁矩就相对越小.
The structure and magnetism of Rh_nAl (n = 1 ~ 6) clusters are studied by using the generalized gradient approximation method in density functional theory. The results show that the cluster structures of Rh (_n-1) Al and Rh_n Are similar, and the binding energies are consistent with the trend of the cluster size change.The hybrids of s, p, d orbital between atoms make the Rh_nAl cluster more stable.Almost all Rh atoms are electron acceptors and the Al-Rh bond length is smaller. Rh atoms have more electrons.The cluster moment mainly from the contribution of Rh atoms, Rh atoms 4d orbital moment is the main part of the Rh atomic moment.Al atoms lost more electrons, then the magnetic moment on the relative small.