Structural evolution and magnetic properties of anionic clusters Cr2Gen (n = 3-14): Photoelectron spectroscopy and density functional theory computation

Xiaoqing Liang, Xiangyu Kong, Sheng Jie Lu, Yingying Huang, Jijun Zhao, Hong Guang Xu, Weijun Zheng, Xiao Cheng Zeng

Research output: Contribution to journalArticle

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Abstract

The structural, electronic and magnetic properties of dual Cr atoms doped germanium anionic clusters, Cr2Ge.n (n = 3.14), have been investigated by using photoelectron spectroscopy in combination with density-functional theory calculations. The low-lying structures of Cr2Ge.n are determined by DFT based genetic algorithm optimization. For Cr2Ge.n with n . 8, the structures are bipyramid-based geometries, while Cr2Ge.9 cluster has an opening cage-like structure, and the half-encapsulated structure is gradually covered by the additional Ge atoms to form closed-cage configuration with one Cr atom interior for n = 10 to 14. Meanwhile, the two Cr atoms in Cr2Ge.n clusters tend to form a Cr.Cr bond rather than be separated. Interestingly, the magnetic moment of all the anionic clusters considered is 1 B. Almost all clusters exhibit antiferromagnetic Cr.Cr coupling, except for two clusters, Cr2Ge.5 and Cr2Ge.6 . To our knowledge, the Cr2Ge.n cluster is the first kind of transition-metal doped semiconductor clusters that exhibit relatively stable antiferromagnetism within a wide size range. The experimental/theoretical results suggest high potential to modify the magnetic behavior of semiconductor clusters through introducing different transition-metal dopant atoms.

Original languageEnglish (US)
Article number335501
JournalJournal of Physics Condensed Matter
Volume30
Issue number33
DOIs
StatePublished - Jul 26 2018

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Photoelectron spectroscopy
Density functional theory
Magnetic properties
photoelectron spectroscopy
density functional theory
magnetic properties
Atoms
Transition metals
Semiconductor materials
Germanium
Antiferromagnetism
atoms
Magnetic moments
Discrete Fourier transforms
Electronic properties
Structural properties
transition metals
Genetic algorithms
Doping (additives)
antiferromagnetism

Keywords

  • antiferromagnetic
  • chromium doping
  • ferromagnetic
  • germanium cluster
  • photoelectron spectrum

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

Cite this

Structural evolution and magnetic properties of anionic clusters Cr2Gen (n = 3-14) : Photoelectron spectroscopy and density functional theory computation. / Liang, Xiaoqing; Kong, Xiangyu; Lu, Sheng Jie; Huang, Yingying; Zhao, Jijun; Xu, Hong Guang; Zheng, Weijun; Zeng, Xiao Cheng.

In: Journal of Physics Condensed Matter, Vol. 30, No. 33, 335501, 26.07.2018.

Research output: Contribution to journalArticle

Liang, Xiaoqing ; Kong, Xiangyu ; Lu, Sheng Jie ; Huang, Yingying ; Zhao, Jijun ; Xu, Hong Guang ; Zheng, Weijun ; Zeng, Xiao Cheng. / Structural evolution and magnetic properties of anionic clusters Cr2Gen (n = 3-14) : Photoelectron spectroscopy and density functional theory computation. In: Journal of Physics Condensed Matter. 2018 ; Vol. 30, No. 33.
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