| 引用本文格式: Ou Man-Lin,Zhang Song,Mo Qiu-Qan,Wu Xue-Ke. First principles studies on the structure and properties of MgGen (n=2-19) clusters [J]. J. At. Mol. Phys., 2026, 43: 042003 (in Chinese) [欧满琳,张 颂,莫秋燕,吴学科. 第一性原理对MgGen(n=2-19)团簇结构和性质的研究 [J]. 原子与分子物理学报, 2026, 43(4): 042003] |
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| 第一性原理对MgGen(n=2-19)团簇结构和性质的研究 |
| First principles studies on the structure and properties of MgGen (n=2-19) clusters |
| 摘要点击 562 全文点击 214 投稿时间：2025-02-19 修订日期：2025-03-25 |
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| DOI编号
10.19855/j.1000-0364.2026.042003 |
| 中文关键词
团簇 结构 性质 第一性原理 |
| 英文关键词
clusters structure properties first principles, |
| 基金项目
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| 中文摘要
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| 在密度泛函理论基础上,利用第一性原理对MgGen (n=2-19)团簇的结构和性质进行研究,对于n≤9,镁原子都在团簇表面上,对于n=10-19,镁原子在内部,周围环绕着所有Ge原子, Ge原子占据更多的表面位置；对于n=10 、16和19,Mg被包裹在一个完全封闭的笼子里.对团簇的平均结合能、电偶极矩、HOMO-LUMO能隙、红外吸收光谱、Mg原子Mulliken电荷及自然布局分析进行详细研究。结果表明,平均结合能范围在1.454-15.016 eV,加入Mg原子后Ge团簇稳定性增强；能隙的范围在1.106- 3.019 eV化学稳定性较强； Mg原子Mulliken电荷均为正值,表明Mg原子均为电子供体,其电荷大部分排布在3p轨道上；具有较高的电偶极矩,表明对电场的响应程度表现了积极回应；所有团簇都出现吸收峰,MgGen中且随着Ge原子数增大, 红外光谱的吸收峰的个数越多.因此MgGe16和MgGe19时,形成稳定的团簇,可以作为研究新材料的基本单元。 |
| 英文摘要
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| The structure and properties of MgGen (n=2-19) clusters are investigated on the basis of density-functional theory using first principles; for n≤9, the Mg atoms are all on the surface of the clusters; for n=10-19, the Mg atoms are in the interior, surrounded by all the Ge atoms, with the Ge atoms occupying more surface positions; and for n=10 , 16, and 19, the Mg is wrapped in a completely enclosed cage. The average binding energies, electric dipole moments, HOMO-LUMO energy gaps, infrared absorption spectra, Mulliken charges of Mg atoms, and natural layout analyses of the clusters are studied in detail. The results show that the average binding energies are in the range of 1.454-15.016 eV, and the stability of Ge clusters is enhanced by the addition of Mg atoms; the energy gaps are in the range of 1.106-3.019 eV with strong chemical stability; the Mulliken charges of the Mg atoms are positive, indicating that the Mg atoms are all electron donors, and most of their charges are arranged in the 3p orbitals; and they have high electric dipole moments, indicating the degree of response to electric fields. It shows a high electric dipole moment, which indicates a positive response to the electric field; all the clusters show absorption peaks, and the number of absorption peaks in the infrared spectra increases with the increase of the number of Ge atoms in the MgGen and with the increase of the number of Ge atoms in the MgGen. Therefore, when MgGe16 and MgGe19, they form stable clusters that can serve as basic units for studying new materials. |
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