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Magnetic Characteristics for Aromaticity and Multiple-fold Aromaticity in All-metal Dianionic Clusters Ga42- and In42-
Chi Xianxing*1, Xu Xiaoqiu1, Chen Xiangjun2, Yuan Zhensheng2
1.School of Physics and Electronic Information, Wenzhou Normal College, Wenzhou 325027;2.Hefei National Laboratory for Physical Sciences at the Microscale, Department of Modern Physics, University of Science and Technology of China, Hefei 230026
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:
全金属负离子团簇Ga42-、 In42-芳香性的磁特征与多重芳香性
池贤兴*1, 徐小秋1, 陈向军2, 苑震生2
1.温州师范学院物理与电子信息学院,温州,325027;2.合肥微尺度物质科学国家实验室,中国科学技术大学近代物理系,合肥,230026
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: