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Magnetic Characteristics for Aromaticity and Multiple-fold Aromaticity in All-metal Dianionic Clusters Ga42- and In42-
Chi Xianxing*,Xu Xiaoqiu,Chen Xiangjun,Yuan Zhensheng
Author NameAffiliationE-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  
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*,徐小秋,陈向军,苑震生
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
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