Probing Structural, Electronic, and Magnetic Properties of Iron-Doped Semiconductor Clusters Fe2Gen-/0 (n = 3-12) via Joint Photoelectron Spectroscopy and Density Functional Study

Xiao Qing Liang, Xiao Jiao Deng, Sheng Jie Lu, Xiao Ming Huang, Ji Jun Zhao, Hong Guang Xu, Wei Jun Zheng, Xiao Cheng Zeng

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We present a joint experimental and theoretical study on double iron atom doped germanium clusters, Fe2Gen-/0 (n = 3-12). The experimental photoelectron spectra of cluster anions are reasonably reproduced by theoretical simulations. The low-lying structures of the iron-doped semiconductor clusters are obtained by using an ab initio computation-based genetic-algorithm global optimization method. We find that the smaller-sized Fe2Gen- (n = 3-8) clusters adopt bipyramid-based geometries, while the larger ones (n ≥ 9) adopt polyhedral cagelike structures with one interior Fe atom. Interestingly, starting from n = 8, the most stable anionic clusters Fe2Gen- exhibit structures that are different from that of their neutral counterparts Fe2Gen. Robust ferromagnetic interaction is found between the two doped iron atoms in the neutral clusters Fe2Gen, while the total spin moment always remains at 4 μB for all the neutral double iron atom doped germanium clusters up to n = 12. This behavior is in stark contrast to the magnetic quenching behavior typically observed in germanium clusters doped with a single Fe atom.

Original languageEnglish (US)
Pages (from-to)7037-7046
Number of pages10
JournalJournal of Physical Chemistry C
Issue number12
Publication statusPublished - Mar 30 2017


ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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