| 引用本文: | 韩思蕊,张慧源,郭雅雯,丁雅妮,李成刚,崔颍琦.双金属AunCu0- (n=1~9) 团簇结构、稳定性、电子及光学性能研究[J].材料科学与工艺,2024,32(1):42-53.DOI:10.11951/j.issn.1005-0299.20220373. |
| HAN Sirui,ZHANG Huiyuan,GUO Yawen,DING Yani,LI Chenggang,CUI Yingqi.Study on structures, stabilities, electronic and spectral properties of gold-copper bimetallic AunCu0-(n=1-9) clusters[J].Materials Science and Technology,2024,32(1):42-53.DOI:10.11951/j.issn.1005-0299.20220373. |
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| 双金属AunCu0- (n=1~9) 团簇结构、稳定性、电子及光学性能研究 |
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韩思蕊1,张慧源1,郭雅雯1,丁雅妮1,李成刚1,2,崔颍琦1
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(1.郑州师范学院 物理与电子工程学院,郑州 450044; 2.郑州大学 化工学院,郑州 450001)
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| 摘要: |
| 为了探究铜掺杂金团簇的结构及特性,依据密度泛函理论对AunCu0/-(n=1~9)团簇的结构、稳定性、电子及光学性能进行了系统分析。基于卡利普索结构预测程序,在B3LYP/Lanl2dz水平下优化得到了不同尺寸的基态结构。研究表明,除Au7Cu和Au8Cu-呈现三维结构外,其它尺寸下的基态均呈现二维平面结构。而且,AunCu0/-的基态可通过在Aun-1Cu0/-基态基础上添加一个Au原子得到。稳定性分析确定了Au5Cu和Au2Cu-团簇在各自体系中拥有相对强的稳定性。磁性分析发现,闭壳层电子结构体系的总自旋磁矩为零；开壳层电子结构体系分别具有1 μB的总磁矩。分析极化率表明,Au9Cu和Au9Cu-团簇对外场的各向异性响应最强,AuCu和Au3Cu-团簇对外场的各向异性响应最弱。AdNDP分析发现,众多σ键连通了整个分子骨架,促进了整个团簇的稳定。基于Multiwfn程序,拟合的光电子能谱、红外谱、拉曼谱和紫外可见光谱可为实验上鉴别AunCu0/-团簇的结构提供帮助。 |
| 关键词: 密度泛函理论 卡利普索 双金属 电子特性 光学特性 |
| DOI：10.11951/j.issn.1005-0299.20220373 |
| 分类号:O641.1 |
| 文献标识码:A |
| 基金项目:国家自然科学基金资助项目(11904328, 12104416)；河南省大学生创新创业训练计划项目(S202212949003)；郑州师范学院青年骨干教师培养计划(QNGG-211361)；郑州师范学院本科教学改革研究项目(JXGG--221910). |
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| Study on structures, stabilities, electronic and spectral properties of gold-copper bimetallic AunCu0-(n=1-9) clusters |
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HAN Sirui1, ZHANG Huiyuan1, GUO Yawen1, DING Yani1, LI Chenggang1,2, CUI Yingqi1
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(1.School of Physics and Electronic Engineering, Zhengzhou Normal University, Zhengzhou 450044, China; 2.School of Chemical Engineering, Zhengzhou University, Zhengzhou 450001, China)
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| Abstract: |
| In order to explore the structures and properties of copper-doped gold clusters, the structures, stabilities, electronic and spectral properties of bimetallic AunCu0/- (n=1-9) clusters were systematically analyzed according to the density functional theory. The lowest energy structrues were obtained at the B3LYP/Lanl2dz level based on the CALYPSO searching method. The results show that except for the three-dimensional structures for Au7Cu and Au8Cu-, the lowest energy structures favor two-dimensional structures. Moreover, AunCu0/- clusters can be obtained by adding one Au atom on the lowest energy structures of Aun-1Cu0/-. The stability studies indicated that Au5Cu and Au2Cu- have relatively strong stability in neutral and anionic serises, respectively. Magnetic properties analyses revealed the total magnetic moments of the closed shell systems are zero; the total magnetic moments keep a constant 1 μB for opened shell systems. The analyses of polarisability revealed that Au9Cu and Au9Cu- clusters have relativley stronger anisotropic response to the external field, while AuCu and Au3Cu- clusters have relativley weaker anisotropic response to the external field. According to AdNDP analysis, the molecular shape is connected by σ-bonds, which contribute to the stability of doped systems. Based on the Multiwfn program, the photoelectron spectra, infrared spectra, Raman specta and UV-vis spectra were simulated and could help to identify the structures of AunCu0/- clusters in experiments. |
| Key words: density functional theory CALYPSO bimetallic electronic properties spectral properties |
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