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Perfect Tetrahedral B16X4 (X = P, As) as Non-metal-stabilized Borospherenes with a Truncated B16 Cage at the Center

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Abstract

Based on extensive global minimum searches augmented with first-principles theory calculations, we predict herein the first boron-based perfect tetrahedral clusters Td B16P4 (2) and Td B16As4 (3) which, as aromatic non-metal analogs of the experimentally observed Td Au20 (2003, Science 299, 864), all contain a truncated Td B16 (1) cage at the center effectively stabilized by four trivalent non-metal atoms (P, As) at the corners. Detailed natural bonding orbital (NBO) and adaptive natural density partitioning (AdNDP) bonding analyses indicate that the valences of all the trivalent component atoms in these tetrahedral clusters are fully satisfied, rendering spherical aromaticity and extra stability to the systems. The IR, Raman, and photoelectron spectra (PES) of the concerned species are theoretically simulated to facilitate their characterizations in future experiments.

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The data presented in this article are available on request from the corresponding author.

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Funding

This work was supported by the National Natural Science Foundation of China (22373061 and 21973057 to S.-D. L; 22003034 to Q. C).

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Authors and Affiliations

  1. Institute of Molecular Science, Shanxi University, Taiyuan, 030006, China

    Cai-Yue Gao, Qiao-Qiao Yan, Qiang Chen, Yue-Wen Mu & Si-Dian Li

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  2. Qiao-Qiao Yan
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Si-Dian Li, Qiang-Chen and Yue-Wen Mu designed the project and finalized the manuscript; Cai-Yue Gao and Qiao-Qiao Yan performed the calculations and prepared the first draft. All authors read and approved the final manuscript.

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Correspondence to Qiang Chen, Yue-Wen Mu or Si-Dian Li.

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Gao, CY., Yan, QQ., Chen, Q. et al. Perfect Tetrahedral B16X4 (X = P, As) as Non-metal-stabilized Borospherenes with a Truncated B16 Cage at the Center. J Clust Sci (2024). https://doi.org/10.1007/s10876-024-02591-3

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