| Author Name | Affiliation | E-mail | | Chi Xianxing* | School of Physics and Electronic Information, Wenzhou Normal College, Wenzhou 325027 | chixx@wznc.zj.cn | | Xu Xiaoqiu | School of Physics and Electronic Information, Wenzhou Normal College, Wenzhou 325027 | | | Chen Xiangjun | Hefei National Laboratory for Physical Sciences at the Microscale, Department of Modern Physics, University of Science and Technology of China, Hefei 230026 | | | Yuan Zhensheng | Hefei National Laboratory for Physical Sciences at the Microscale, Department of Modern Physics, University of Science and Technology of China, Hefei 230026 | |
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| Abstract: |
| The optimized geometries, frequencies, and total electronic energies of two all-metal dianionic clusters Ga42- , In42- are calculated at the B3LYP, B3PW91, and MP2 levels of theory. There are two stable structures for each Ga42- , In42- species. For Ga42- , In42- species the square isomers are the most stable. On the basis of these computed stable structures we focus on two magnetic properties: magnetic susceptibility anisotropy and nucleus-independent chemical shift (NICS) for the square planar Ga42- , In42- isomers, which are calculated with B3LYP and HF methods. The computed results of NICS show that the square planar Ga42- , In42- isomers possess strong aromaticity. The detailed molecular orbital analysis for the two isomers further reveals that the two square planar Ga42- , In42- isomers have multiple-fold aromaticity: one delocalized π MOs and two delocalized σ MOs， which play important role in explaining the special stability of these all-metal square clusters. |
| Key words: All-metal clusters, Aromaticity, Magnetic properties, Multiple-fold aromaticity |
| FundProject: |
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| 全金属负离子团簇Ga42-、 In42-芳香性的磁特征与多重芳香性 |
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池贤兴*,徐小秋,陈向军,苑震生
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| 摘要: |
| 运用密度泛函理论的两种方法(B3LYP、 B3PW91)与二级微扰方法(MP2), 对二价负离子全金属团簇Ga42-、 In42-的稳定结构、振动频率与电子总能量作了计算.在此基础上,运用B3LYP与HF两种方法,着重对最稳定的正方形结构的Ga42-、 In42-团簇的两种磁性质:各向异性磁化率与核独立化学位移进行了研究.计算结果表明,正方形结构Ga42-、 In42-团簇具有很强的芳香性.接着对它们进行细致的分子轨道结构分析,揭示了正方形结构Ga42-、 In42-团簇具有多重芳香性,一个非局域π分子轨 |
| 关键词: 金属团簇 芳香性 磁性质 多重芳香性 |
| DOI：10.1088/1674-0068/18/6/941-946 |
| 分类号: |