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Cite this article as: Liu Jing,Leng Yan-Li,Zhang Rong-Fang,Mu Hong-Mei,Zhang Jian-Hui. Theoretical study on the structure and property of Cu3-benzene series [J]. J. At. Mol. Phys.(原子与分子物理学报), 2020, 37: 41 (in Chinese)
Theoretical study on the structure and property of Cu3-benzene series
Hits 126  Download times 35  Received:April 07, 2019  Revised:May 16, 2019
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Key Words   Density functional theory  Benzene series  Binding energy  Frontier molecular orbitals
Author NameAffiliationE-mail
Liu Jing 甘肃农业职业技术学院  
Leng Yan-Li 贵州民族大学 化学工程学院  
Zhang Rong-Fang 甘肃农业职业技术学院  
Mu Hong-Mei 兰州资源环境职业技术学院  
Zhang Jian-Hui School of Chemical Engineering, Guizhou Minzu Unversity gszhangjh@126.com 
Abstract
    The complexes of Cu3 cluster with methylbenzene, xylene, trimethylbenzene have been investigated by using the B3LYP of density functional theory, with the 6-311+G (d,p) basis set employed for all atoms. The most stable geometries were completely optimized and then characterized as energy minimums without imaginary frequencies on the basis of the frequency analysis. Based on the DFT calculations, the properties of complex, such as binding energy and frontier molecular orbitals, are discussed to obtain the mechanisms of Cu3 with benzene series.

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