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 C Zeng

Research output: Contribution to journalArticle

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Abstract

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
Volume121
Issue number12
DOIs
StatePublished - Mar 30 2017

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Photoelectron spectroscopy
Electronic properties
Structural properties
Magnetic properties
Germanium
Iron
photoelectron spectroscopy
Semiconductor materials
magnetic properties
iron
Atoms
electronics
germanium
atoms
Global optimization
Photoelectrons
Anions
Quenching
Negative ions
Genetic algorithms

ASJC Scopus subject areas

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

Cite this

Probing Structural, Electronic, and Magnetic Properties of Iron-Doped Semiconductor Clusters Fe2Gen -/0 (n = 3-12) via Joint Photoelectron Spectroscopy and Density Functional Study. / Liang, Xiao Qing; Deng, Xiao Jiao; Lu, Sheng Jie; Huang, Xiao Ming; Zhao, Ji Jun; Xu, Hong Guang; Zheng, Wei Jun; Zeng, Xiao C.

In: Journal of Physical Chemistry C, Vol. 121, No. 12, 30.03.2017, p. 7037-7046.

Research output: Contribution to journalArticle

Liang, Xiao Qing ; Deng, Xiao Jiao ; Lu, Sheng Jie ; Huang, Xiao Ming ; Zhao, Ji Jun ; Xu, Hong Guang ; Zheng, Wei Jun ; Zeng, Xiao C. / Probing Structural, Electronic, and Magnetic Properties of Iron-Doped Semiconductor Clusters Fe2Gen -/0 (n = 3-12) via Joint Photoelectron Spectroscopy and Density Functional Study. In: Journal of Physical Chemistry C. 2017 ; Vol. 121, No. 12. pp. 7037-7046.
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AU - Huang, Xiao Ming

AU - Zhao, Ji Jun

AU - Xu, Hong Guang

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N2 - 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.

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