| 引用本文格式: 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., 2025, 42: 032003 (in Chinese) [蔡璧钧,段宇静,魏强. 定向电场下W6C6团簇的超卤素调制及非线性光学特性 [J]. 原子与分子物理学报, 2025, 42(3): 032003] |
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| 定向电场下W6C6团簇的超卤素调制及非线性光学特性 |
| Hyperhalogen modulation and nonlinear optics properties of W6C6 clusters under a directed electric field |
| 摘要点击 266 全文点击 82 投稿时间：2023-08-10 修订日期：2023-08-24 |
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| DOI编号
10.19855/j.1000-0364.2025.032003 |
| 中文关键词
定向外电场 超原子 密度泛函理论 NLO W6C6 |
| 英文关键词
Oriented external electric field Superatom Density functional theory NLO W6C6 clusters |
| 基金项目
国家自然科学基金 |
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| 中文摘要
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| 本文采用密度泛函(DFT)方法研究了定向外电场(OEEF)对W6C6团簇几何结构、电子性质以及非线性光学响应(NLO)的影响。计算结果表明W6C6的结构在一定OEEF强度下可以保持稳定。OEEF可以增大W6C6团簇的电子亲和能(EA值)，且在特定强度下，OEEF可以将W6C6团簇转变为超卤素。通过对EA值的非线性拟合可以实现对W6C6团簇的连续调制。进一步对不同外电场下W6C6团簇的最高占据分子轨道(HOMO)和最低未占据分子轨道（LUMO）能级进行分析，发现OEEF降低了W6C6团簇LUMO能级是其EA值增大的主因。此外，OEEF可以显著增大W6C6团簇的平均极化率和第一超极化率，尤其是第一超极化率，改变其非线性光学性质。 |
| 英文摘要
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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. |
