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Revisiting the trapping of noble gases (He–Kr) by the triatomic H3+ and Li3+ species: a density functional reactivity theory study

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Abstract

Small atomic clusters with exotic stability, bonding, aromaticity, and reactivity properties can be made use of for various purposes. In this work, we revisit the trapping of noble gas atoms (He–Kr) by the triatomic H3+ and Li3+ species by using some analytical tools from density functional theory, conceptual density functional theory, and the information-theoretic approach. Our results showcase that though similar in geometry, H3+ and Li3+ exhibit markedly different behavior in bonding, aromaticity, and reactivity properties after the addition of noble gas atoms. Moreover, the exchange–correlation interaction and steric effect are key energy components in stabilizing the clusters. This study also finds that the origin of the molecular stability of these species is due to the spatial delocalization of the electron density distribution. Our work provides an additional arsenal towards a better understanding of small atomic clusters capturing noble gases.

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Acknowledgements

Professor Shubin Liu from the University of North Carolina is gratefully acknowledged for helpful discussion.

Funding

SJZ and CYR received support from the Science and Technology Innovation Program of Hunan Province (2021RC1003). PKC received from DST, New Delhi, India, the J. C. Bose National Fellowship, grant number SR/S2/JCB-09/2009. DBZ was supported by the startup funding of Yunnan University.

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Authors and Affiliations

  1. Key Laboratory of Light Energy Conversion Materials of Hunan Province College, Hunan Normal University, Changsha, 410081, Hunan, People’s Republic of China

    Xin He, Chunna Guo, Meng Li, Shujing Zhong, Xinjie Wan & Chunying Rong

  2. Department of Chemistry, Indian Institute of Technology, Kharagpur, 721302, India

    Pratim K. Chattaraj

  3. Institute of Biomedical Research, Yunnan University, Kunming, 650500, Yunnan, People’s Republic of China

    Dongbo Zhao

Authors
  1. Xin He
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  2. Chunna Guo
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  3. Meng Li
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  4. Shujing Zhong
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  5. Xinjie Wan
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  6. Chunying Rong
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  7. Pratim K. Chattaraj
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  8. Dongbo Zhao
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Contributions

P. K. C., C. Y. R., and D. B. Z. conceived and designed the overall project. X. H., C. N. G., M. L., S. J. Z., and X. J. W. carried out the computational studies. X. H., P. K. C., and D. B. Z. analyzed the data and wrote the manuscript with the input of all authors. All authors edited and approved the manuscript.

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Correspondence to Chunying Rong, Pratim K. Chattaraj or Dongbo Zhao.

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He, X., Guo, C., Li, M. et al. Revisiting the trapping of noble gases (He–Kr) by the triatomic H3+ and Li3+ species: a density functional reactivity theory study. J Mol Model 28, 122 (2022). https://doi.org/10.1007/s00894-022-05099-7

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