| Cite this article as: Cai Bi-Jun,Duan Yu-Jing,Wei Qiang. Hyperhalogen modulation and nonlinear optics properties of W6C6 clusters under a directed electric field [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 032003 (in Chinese) |
| Hyperhalogen modulation and nonlinear optics properties of W6C6 clusters under a directed electric field |
| Hits 287 Download times 154 Received:August 10, 2023 Revised:August 24, 2023 |
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| DOI
10.19855/j.1000-0364.2025.032003 |
| Key Words
Oriented external electric field Superatom Density functional theory NLO W6C6 clusters |
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| Abstract
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| The effects of an external electric field (OEEF) on the geometric structure, electronic properties and nonlinear optics response (NLO) of W6C6 clusters were investigated by using density functional theory (DFT) . The results show that the structure of W6C6 is stable at a certain OEEF strength. OEEF can increase the Electron affinity of W6C6 cluster (EA value) and convert W6C6 cluster into hyperhalogen at a specific strength. The continuous modulation of W6C6 clusters can be realized by nonlinear fitting of EA values. Furthermore, the maximum occupied molecular orbital (Homo) and the minimum unoccupied molecular orbital (LUMO) energy levels of W6C6 clusters under different external electric fields were analyzed, it is found that the decrease of LUMO energy level by OEEF is the main reason for the increase of EA value of W6C6 clusters. In addition, OEEF can significantly increase the average polarizability and the first hyperpolarizability, especially the first hyperpolarizability, of W6C6 clusters, and change their nonlinear optics properties. |
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