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Quasi-planar Co atom-doped boron cluster: CoB192−

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Journal of Molecular Modeling Aims and scope Submit manuscript

Abstract

Purpose and Methods

A global search for the lowest energy structure of CoB192− clusters was conducted. 

Results

Its ground state is a quasi-planar structure with the Co atom surrounded by a B8 ring. The central Co atom has an oxidation state of +1 with d8 electron configuration. The wave function analysis showed that the Co–B interaction is not a covalent bond. The bonding strength of peripheral B–B bonds is stronger than that of inner ones. The inner B8 ring bonds with outer boron atoms via σ- and π-type bonds.

Conclusion

CoB192− shows remarkable aromatic character.

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Data availability

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Funding

This work was supported by the Natural Science Foundation of Anhui Province (No. 1908085MA12) and the National Natural Science Foundation of China (No. U21A20317).

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Authors and Affiliations

  1. School of Physics and Material Science, Anhui University, Hefei, 230601, Anhui, People’s Republic of China

    Qi Liang Lu, Xiao Dong Liu & Chen Ri Wang

  2. Institute of Physical Science and Information Technology, Anhui University, Hefei, 230601, China

    Qi Quan Luo

  3. Department of Chemical Physics, University of Science and Technology of China, Hefei, 230026, Anhui, People’s Republic of China

    Qi Quan Luo

Authors
  1. Qi Liang Lu
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  2. Xiao Dong Liu
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Contributions

Q. L. Lu conceptualized the problem and wrote the manuscript. X. D. Liu and C. R. Wang conducted the calculation procedure and analyzed the results. Q. Q. Luo performed the calculations.

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Correspondence to Qi Liang Lu.

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Lu, Q.L., Liu, X.D., Luo, Q.Q. et al. Quasi-planar Co atom-doped boron cluster: CoB192−. J Mol Model 29, 7 (2023). https://doi.org/10.1007/s00894-022-05404-4

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