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题名: Theoretical Study of Tetrahydrofuran-Stabilized Al-13 Superatom Cluster
作者: Chen, Jing1, 2; Luo, Zhixun1; Yao, Jiannian1, 2
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2016-06-09
卷: 120, 期:22, 页:3950-3957
收录类别: SCI
英文摘要: We present here an in-depth study upon the interaction between a neutral cluster Al-13 and a typical ligand tetrahydrofuran (THF) via density functional theory (DFT) calculation. It is found that electron delocalization over the framework of Al-13 and THF facilitates ligand-to-Al-13 charge transfer leading to enhanced stability for the superhalogen cluster Al-13. Further study on the stabilization of Al-13(THF)(n) cluster complexes with n = 1-8 reveals that the adsorption of more THF ligands gradually enhances the total binding energy and the total electronic charge transfer from the ligand to Al-13. The bonding nature and stabilization of Al-13(THF)(n) cluster are then demonstrated by rationalizing the interactions between superatomic and molecular orbitals of Al-13 and THF, respectively.
语种: 英语
内容类型: 期刊论文
URI标识: http://ir.iccas.ac.cn/handle/121111/35740
Appears in Collections:光化学实验室_期刊论文

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作者单位: 1.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100190, Peoples R China
2.Chinese Acad Sci, Inst Chem, Key Lab Photochem, Beijing 100190, Peoples R China
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