The electronic and optical properties of the iron-doped bismuth nanoclusters having less than 15 atoms are presented here. This doping is especially interesting since it enhances the stability and magnetic properties of the bismuth clusters, as shown here. The effect of singly charging the clusters on their stability and electronic properties is also investigated. Binding energy analysis shows that iron doping enhances the relative stability of the small bismuth clusters. An almost regular pattern is observed for the maximum Raman peak of the first five clusters and the succeeding nine clusters. An oscillating magnetic moment behavior is observed for the neighboring bismuth numbers from 5 to 11. Singly charged clusters also show similar magnetic characteristics. HOMO-LUMO energy gap also follows the expected pattern of the quantum confinement as larger clusters demonstrate the smaller difference between these two levels. Interestingly, this general downward trend falls in the range of visible light. The projected density of states (PDOS) also confirms the obtained results for the energy gap. The charge distribution behavior shows negative charge accumulation on iron atoms except for the case of FeBi.

本文介绍了原子数少于15的铁掺杂铋纳米团簇的电子和光学性质。如此处所示，这种掺杂特别有趣，因为它增强了铋簇的稳定性和磁性能。还研究了对簇单独充电对其稳定性和电子性质的影响。结合能分析表明，铁掺杂增强了小铋团簇的相对稳定性。对于前五个簇和随后的九个簇的最大拉曼峰观察到几乎规则的模式。从5到11的相邻铋数观察到一个振荡的磁矩行为。单电荷的团簇也显示出相似的磁特性。HOMO-LUMO能隙也遵循量子限制的预期模式，因为较大的簇表明这两个能级之间的差异较小。有趣的是，这种总体下降趋势属于可见光范围。预计的状态密度（PDOS）也确认了能隙的获得结果。除FeBi的情况外，电荷分布行为在铁原子上显示负电荷积累。