An Anomalous Electron Configuration Among 3d Transition Metal Atoms

Zhexin Tang; Tongtong Shang; Han Xu; Ting Lin; Ang Gao; Weiguang Lin; Xinyan Li; Shiyu Wang; Botao Yu; Fanqi Meng; Qinghua Zhang; Xuefeng Wang; Dong Su; Qingbo Meng; Lijun Wu; Lin Gu; Ce-Wen Nan

doi:10.1002/anie.202216898

An Anomalous Electron Configuration Among 3d Transition Metal Atoms

Angew Chem Int Ed Engl. 2023 Feb 6;62(7):e202216898. doi: 10.1002/anie.202216898. Epub 2023 Jan 12.

Authors

Zhexin Tang^{1

2}, Tongtong Shang^{1

3}, Han Xu^{1

2}, Ting Lin^{1

2}, Ang Gao⁴, Weiguang Lin^{1

2}, Xinyan Li^{1

5}, Shiyu Wang^{1

2}, Botao Yu⁴, Fanqi Meng^{1

3}, Qinghua Zhang¹, Xuefeng Wang¹, Dong Su¹, Qingbo Meng¹, Lijun Wu⁶, Lin Gu⁴, Ce-Wen Nan³

Affiliations

¹ Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, 100190, Beijing, P. R. China.
² School of Physical Sciences, University of Chinese Academy of Sciences, 100049, Beijing, P. R. China.
³ State Key Lab of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University, 100084, Beijing, P. R. China.
⁴ Beijing National Center for Electron Microscopy and Laboratory of Advanced Materials, Department of Materials Science and Engineering, Tsinghua University, 100084, Beijing, P. R. China.
⁵ College of Materials Science and Opto-Electronic Technology, University of Chinese Academy of Sciences, 100049, Beijing, P. R. China.
⁶ Condensed Matter Physics and Materials Science Division, Brookhaven National Laboratory, 11973, Upton, NY, USA.

PMID: 36539374
DOI: 10.1002/anie.202216898

Abstract

Physical properties of materials are mainly determined by valence electron configurations, where different valence shells would induce divergent phenomena. In compounds containing Sc²⁺ , 3d electron occupancy is expected, the same as other transition metal atoms like Ti³⁺ . But this situation still awaits experimental verification in inorganic materials. Here, we selected ScS to measure the valence electron density and orbital population of Sc²⁺ through delicate quantitative convergent-beam electron diffraction. With the absence of 3d orbital features around Sc-atom sites and the nearly bare population of t_2g orbital, the unintuitive occupation of 4s orbital in Sc²⁺ is concluded. It should be the first time to report such a special electron configuration in a transition metal compound, in which 4s rather than 3d orbital is preferred. Our findings reveal the distinct behavior of Sc and probable ways to modulate material properties by controlling electron orbitals.

Keywords: Electron Configuration; Electron Density Distribution; Electron Microscopy; Quantitative Convergent-Beam Electron Diffraction; Scandium.

Abstract

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