| 引用本文格式: Zhong Quan-Jie. Geometric structures and third-order nonlinear optical responses of atom-doped cage-like B40clusters [J]. J. At. Mol. Phys., 2026, 43: 042002 (in Chinese) [钟全洁. 原子掺杂笼状B40团簇的几何结构和三阶非线性光学响应 [J]. 原子与分子物理学报, 2026, 43(4): 042002] |
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| 原子掺杂笼状B40团簇的几何结构和三阶非线性光学响应 |
| Geometric structures and third-order nonlinear optical responses of atom-doped cage-like B40clusters |
| 摘要点击 610 全文点击 210 投稿时间：2025-02-26 修订日期：2025-03-09 |
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| DOI编号
10.19855/j.1000-0364.2026.042002 |
| 中文关键词
笼状硼团簇 密度泛函理论 几何结构 三阶非线性光学响应 二阶超极化率 |
| 英文关键词
Cage-like boron clusters Density functional theory Geometric structures Third-order nonlinear optical responses Second-order hyperpolarizability |
| 基金项目
国家自然科学基金 |
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| 中文摘要
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| 笼状B40团簇的发现为开发三阶非线性光学材料开辟了新路径. 利用结构搜索确定第二周期元素原子掺杂笼状B40团簇的稳定构型,在此基础上,系统研究原子种类以及掺杂模式调控笼状B40团簇的三阶非线性光学响应. 从能量角度来看,所有元素原子倾向于采用笼外掺杂模式. 其中,Li、Be、B、C和N原子吸附在七元环区域,O和F原子吸附在六元环区域最稳定. 原子掺杂笼状B40团簇的三阶非线性光学性能受掺杂元素电负性以及掺杂模式调控. 随着掺杂元素从F到Li,体系的三阶非线性光学响应逐渐增强. 与笼内掺杂模式相比,笼外掺杂模式更有利于增强笼状B40团簇的三阶非线性光学性能. |
| 英文摘要
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| The discovery of the cage-like B40 cluster has opened a new path for developing third-order nonlinear optical materials. The stable configurations of the second periodic element-doped cage-like B40 clusters were determined by structure search. Building on these findings, the roles of atomic species and doping patterns in controlling the third-order nonlinear optical responses of the cage-like B40 cluster were systematically studied. From an energy perspective, all examined elements preferentially adopt the exohedral configurations. Li, Be, B, C and N atoms adsorb in the seven-membered ring region, while O and F atoms adsorb in the six-membered ring region possess the best thermodynamic stability. The third-order nonlinear optical properties of atom-doped cage-like B40 clusters are controlled by the element electronegativity and doping patterns. As the doped elements range from F to Li, the third-order nonlinear optical responses of the systems gradually enhance. Compared with the endohedral doping pattern, the exohedral doping pattern is more conducive to enhancing the third-order nonlinear optical performance of the cage-like B40 cluster. |
