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Structures, stabilities and electronic properties of nitrogen dioxide adsorbed and embedded boron nitride clusters with different diameters

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Abstract

The boron nitrides as the excellent sensors are used to detect certain harmful gases. The diameter of the boron nitrides is an important structural parameter to adjust the adsorption capacity. The structures, stabilities and electronic attributes of the NO2BmNm and NO2@BmNm (m = 48, 72 and 96) clusters have been investigated via first-principles. The bond angle ∠O–N–O = 134° of free NO2 molecules becomes slightly narrow (129.171°, 128.911° and 128.593°; 124.050°, 123.578° and 124.237°) of the NO2BmNm and NO2@BmNm clusters. The NO2 molecules prefer to embed in larger diameter BmNm (m = 72 and 96) clusters by the calculated binding energies per atom and HOMO–LUMO gaps. The charge amounts of the O2 fragments of the NO2BmNm clusters are almost the same while those of O2 fragments of the NO2@BmNm clusters obviously reduce. The internal charges of the O atoms of the NO2BmNm and NO2@BmNm (m = 48, 72 and 96) clusters transfer from the s to d orbitals.

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Acknowledgments

The authors would like to acknowledge the financial support from the National Natural Science Foundation, People’s Republic of China (Grant No.51634004) and top academic talent training program of Anshan Normal University (23kyxm0001).

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Authors and Affiliations

  1. School of Materials and Metallurgy, University of Science and Technology Liaoning, Anshan, 114051, People’s Republic of China

    Zhi Li, Jia-cong Li, Jia-hui Yin & Shu-qi Yang

  2. School of Chemistry and Life Science, Anshan Normal University, Anshan, 114007, People’s Republic of China

    Zhen Zhao

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  1. Zhi Li
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  2. Jia-cong Li
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  3. Jia-hui Yin
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  4. Shu-qi Yang
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Contributions

Zhi Li: Data curation, Formal analysis, Investigation, Methodology, Writing - original draft, Writing - review & editing. Jia-cong Li, Jia-hui Yin, Shu-qi Yang: Investigation, Writing - review & editing. Zhen Zhao: Writing - review & editing.

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Correspondence to Zhi Li.

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Li, Z., Li, Jc., Yin, Jh. et al. Structures, stabilities and electronic properties of nitrogen dioxide adsorbed and embedded boron nitride clusters with different diameters. Theor Chem Acc 142, 113 (2023). https://doi.org/10.1007/s00214-023-03058-w

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