Acta Optica Sinica, Volume. 40, Issue 20, 2016001(2020)
Investigation of Structure, Electronic and Spectral Properties of Ni 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, China2School of Chemical Engineering and Energy, Zhengzhou University, Zhengzhou, Henan 450001, China3School of Physics and Electronic Engineering, Sichuan University of Science & Engineering, Zigong, Sichuan 643000, China;show less
In this study, we employed the CALYPSO structure searching method and density functional theory to systematically investigate the structural, electronic and spectral properties of a Ni-doped cluster. The lowest energy structures of and Ni were obtained with the PBE0/6-311+G(d) level. The obtained structure of is consistent with previous experimental and theoretical research reports. The Ni cluster is composed of a nickel atom sandwiched by two B10 monocyclic rings. Furthermore, the natural population analysis, the natural electron configuration and molecular orbitals were studied based on the lowest energy structures. The results show that charges are transferred from Ni to B atoms and strong spd hybridization occurs in the Ni and B atoms. Finally, we simulated the photoelectron spectroscopy, IR, and Raman spectra, and assigned the main vibrational peaks for further experimental investigation. This research presents a powerful reference for future experimental synthesis and characterization of nickel-doped boron-based nanomaterials.