| 引用本文格式: Wang Chuan,Wu Jie,Huang Mu-Qin. Different Effects of External Electric Fields on C18 and B9N9: Molecular Configuration and Electronic Structure [J]. J. At. Mol. Phys., 2026, 43: 041003 (in Chinese) [王川,吴洁,黄沐沁. 外电场对C18和B9N9两种等电子体的不同效应：分子构型和电子结构 [J]. 原子与分子物理学报, 2026, 43(4): 041003] |
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| 外电场对C18和B9N9两种等电子体的不同效应：分子构型和电子结构 |
| Different Effects of External Electric Fields on C18 and B9N9: Molecular Configuration and Electronic Structure |
| 摘要点击 480 全文点击 208 投稿时间：2025-04-13 修订日期：2025-05-05 |
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| DOI编号
10.19855/j.1000-0364.2026.041003 |
| 中文关键词
C18 B9N9 DFT 外电场 电子结构 |
| 英文关键词
C18 B9N9 DFT ?External Electric field ?Electronic Structure |
| 基金项目
内蒙古自然科学基金(2021MS05054)；高等学校创新团队发展计划支持(NMGIRT2321)；内蒙古自治区本科教育教学改革研究项目(JGZD2022006) |
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| 中文摘要
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| 本研究通过量子化学计算，对比分析了等电子体 C?? 与 B?N? 在外电场下的响应差异。结果表明外电场对二者分子构型影响显著不同，C?? 保持平面结构，而对称性较弱的 B?N? 发生严重扭曲。两种分子的能量均随电场增强单调递减，偶极矩持续增加。C?? 偶极矩呈近似线性增长，而B?N?在高电场强度下因构型显著改变呈现非线性增长。此外，外电场导致二者 HOMO-LUMO 能隙减小，化学活性增强，且 B?N? 的能隙变化幅度远高于 C??，表明其化学性质更易被外电场调控。该研究为揭示外电场扰动下分子的基本行为机制提供了理论依据，对分子尺度器件设计及功能材料开发具有重要参考价值。 |
| 英文摘要
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| This study systematically analyzed the response differences of isoelectronic species C?? and B?N? under external electric fields using quantum chemical calculations. Results show significant disparities in how external electric fields affect their molecular geometries: C?? maintains planar structure, whereas the less symmetric B?N? undergoes severe distortion, indicating higher sensitivity of B?N? to electric fields. The total energy of both molecules decreases monotonically with increasing field strength, accompanied by continuous increases in dipole moments. The dipole moment of C?? exhibits near-linear growth, while that of B?N? shows nonlinear behavior when the field exceeds 0.03 a.u., primarily due to significant structural rearrangements in B?N? under strong fields. Additionally, external electric fields reduce the HOMO-LUMO energy gaps of both molecules, facilitating electron transitions and enhancing chemical reactivity. The gap reduction in B?N? is notably more pronounced than in C??, highlighting its greater susceptibility to electric-field modulation of chemical properties. This work provides theoretical insights into the fundamental behavior of molecules under electric-field perturbation, offering critical guidance for designing molecular-scale devices and developing functional materials. |
