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Physical Properties of B12C4N8 Under the External Electric Field

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Abstract

Cluster B12C4N8 has a broad application prospect. It is of great significance for investigating the properties of cluster B12C4N8 under the external electric field. The dipole moment, energy gap and infrared spectrum of cluster B12C4N8 molecule under external electric field (0–30 V/nm) are studied with density functional theory at B3LYP/6-31G(d) level. The dipole moment increases almost linearly from 0.87838 to 30.79096 Debye and the energy gap decreases continuously. Meanwhile, the ultraviolet-visible absorption spectra, the excitation wavelength, the excitation energy, oscillator strength and real space representation of hole and electron distributions of first ten excited states of cluster B12C4N8 under the external electric field are also studied with the time-dependent density functional theory at B3LYP/6-31G(d) level. It is found that the absorption peak of cluster B12C4N8 occurs blue shift. The excitation energy decreases significantly as the external electric field increases from 0 to 15 V/nm, increases as the external electric field increases from 15 to 20 V/nm, and decreases almost linearly as the external electric field increases from 20 to 30 V/nm. The results can offer an important reference to use external electric Fifield to tune the properties of cluster B12C4N8.

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Funding

Xinjiang Autonomous Region Outstanding Youth Fund Project (Grant No.2022D01E12), Innovation team for monitoring of emerging contaminants and biomarkers (Grant NO.2021D14017), Scientific research program of colleges and universities in Xinjiang (Grant No. XJEDU2023Y029).

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Authors and Affiliations

  1. Xinjiang Key Laboratory for Luminescence Minerals and Optical Functional Materials, School of Physics and Electronic Engineering, Xinjiang Normal University, Urumqi, 830054, Xinjiang, China

    Abduhalik Kadir, Mei Xiang, Bumaliya Abulimiti & Huan An

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  1. Abduhalik Kadir
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  2. Mei Xiang
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  3. Bumaliya Abulimiti
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  4. Huan An
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Correspondence to Mei Xiang or Bumaliya Abulimiti.

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Kadir, A., Xiang, M., Abulimiti, B. et al. Physical Properties of B12C4N8 Under the External Electric Field. J Clust Sci 35, 45–53 (2024). https://doi.org/10.1007/s10876-023-02455-2

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