论文部分内容阅读
利用相对论密度泛函理论在广义梯度近似下研究TbSin(n=2-13)团簇的结构、稳定性、电子和磁学性质.对团簇的平均结合能、离解能、电荷转移、最高占据分子轨道(HOMO)和最低未占据分子轨道(LUMO)的能级差、Mulliken电荷分析和磁学性质进行了计算和讨论.TbSin团簇并没有像实验推测的那样在n=10形成嵌入式的结构.我们推断电子亲和势的急剧变化不仅与嵌入式的结构有关,而且与电子的固有稳定性相关.Mulliken电荷分析表明电荷总是从Tb原子转向Si原子.团簇的磁矩主要局域在Tb原子的周围,并且主要由f电子贡献,f电子表现出局域性并且不参与化学成键.以TbSi10为例的分波态密度分析表明Tb与Si原子间存在很强的sp轨道杂化.
The structure, stability, electronic and magnetic properties of TbSin (n = 2-13) clusters are studied by using relativistic density functional theory in generalized gradient approximation. The average binding energy, dissociation energy, charge transfer, Mulliken charge analysis and magnetic properties of HOMO and LUMO have been calculated and discussed. The TbSin cluster does not form an embedded structure at n = 10 as experimentally supposed We conclude that the sharp change in electron affinity is not only related to the embedded structure but also to the intrinsic stability of the electron.Mulliken charge analysis shows that the charge is always transferred from the Tb atom to the Si atom.The magnetic moment of the cluster is mainly in the Tb atoms, and mainly contributed by f electrons, f electrons show localized and do not participate in chemical bonding.Fractional wave density state analysis of TbSi10 shows that there is a strong sp orbital hybridization between Tb and Si atoms.