Acta Optica Sinica, Volume. 40, Issue 20, 2016001(2020)

Investigation of Structure, Electronic and Spectral Properties of Ni B20- Cluster

Chenggang Li1,2, Jie Zhang1、*, Zigang Shen1, Yingqi Cui1, Baozeng Ren2, Yuquan Yuan3, and Yanfei Hu3
Author Affiliations
  • 1College of Physics and Electronic Engineering, Zhengzhou Normal University, Zhengzhou, Henan 450044, China
  • 2School of Chemical Engineering and Energy, Zhengzhou University, Zhengzhou, Henan 450001, China
  • 3School of Physics and Electronic Engineering, Sichuan University of Science & Engineering, Zigong, Sichuan 643000, China;
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    Figures & Tables(3)
    The lowest energy structures of B20- and NiB20-</inline-f
    Calculated molecular orbital energy level and contributions of B and Ni atoms to HOMO of NiB20- cluster. (a) Molecular orbital energy level; (b) contributions of B and Ni atoms to HOMO
    Comparison of simulated and experimental photoelectron spectra of B20- cluster, and simulated photoelectron spectrum, infrared and Raman spectra of Ni<mi mathvariant=