| 引用本文格式: Qin Yan-Jun,Zhang Jian-Qiang,Yang Hui-Hui,Li Ping,Yin Wei,Wan Xing-Xing,Ma Ya-Bin,Fang Yun-Zhang. Geometric and electronic structures of AlnCum (n=2-6, m=1-3) clusters [J]. J. At. Mol. Phys., 2023, 40(1): 012002 (in Chinese) [秦彦军,张建强,杨慧慧,李萍,尹伟,万星星,马亚斌,方允樟. AlnCum (n=2-6, m=1-3)团簇的几何与电子结构 [J]. 原子与分子物理学报, 2023, 40(1): 012002] |
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| AlnCum (n=2-6, m=1-3)团簇的几何与电子结构 |
| Geometric and electronic structures of AlnCum (n=2-6, m=1-3) clusters |
| 摘要点击 606 全文点击 158 投稿时间：2021-11-25 修订日期：2021-12-11 |
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| DOI编号
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| 中文关键词
密度泛函理论 Al–Cu 团簇 几何结构 稳定性 电子结构 |
| 英文关键词
Density functional theory Al–Cu clusters Geometric structure Stability Electronic structure |
| 基金项目
国家自然科学基金,省市自然科学基金 |
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| 中文摘要
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| 本文利用密度泛函理论研究了AlnCum (n=2-6, m=1-3)团簇的几何结构、稳定性和电子结构．结合能、解离能以及最高占据轨道（HOMO）和最低未占据轨道（LUMO）之间的能隙的分析表明8和20价电子的Al2Cu2和Al6Cu2团簇具有较强的稳定性．通过对团簇的分子轨道和能级结构进行分析，结果表明8和20价电子的Al2Cu2和Al6Cu2团簇的分子轨道与凝胶模型预测的一致，可构成闭合壳层，表现出特别的稳定性．Cu原子定域的3d轨道位于团簇的分子轨道之间，但并未影响团簇分子轨道的分布． |
| 英文摘要
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| The geometric structure, stability and electronic structure of AlnCum (n=2-6, m=1-3) clusters are investigated by using density functional theory (DFT). The analysis of binding energy、removal energy and HOMO-LUMO gap shows that the Al2Cu2 and Al6Cu2 clusters with valence electrons of 8 and 20 have strong stability. Further, it is demonstrated that the molecular orbitals of Al2Cu2 and Al6Cu2 clusters with 8 and 20 valence electrons can form closed shells and show special stability, which are consistent with those predicted by the jellium model. The 3d orbitals of the Cu atoms are localised between the molecular orbitals of clusters, but they do not affect the distribution of molecular orbitals of clusters. |
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