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Bonding properties of a superatom system with high-Z elements: insights from energy decomposition analysis

机译：高Z元素的超大系统的粘合特性：能量分解分析的见解

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摘要

Superatoms with high-Z elements have novel physicochemical properties, and a comprehensive and thorough view of their bonding properties plays a crucial role in the design of superatoms. Now, energy decomposition analysis shows increasingly prominent performance for understanding inter- and intra-molecular interactions, so the bonding properties of typical superatoms with high-Z elements, Th@Au-14, have been investigated here. It is found that under different electron occupation types of the fragments, the electrostatic interaction energy, polarization, and exchange repulsion energy change significantly in their intramolecular interaction energy components, resulting in quantitative or even qualitative differences in their main interaction energy. This indicates that the bonding properties of fragments are related to their electronic structures, and even has extraordinary reference value for the future regulation and control of interactions in superatoms with high-Z elements, which has great significance for superatom development.
机译：高Z元素的超级原子具有新颖的物理化学性质，以及它们的粘结性能的全面和深入地了解起着超级原子的设计至关重要的作用。现在，能量分解分析示出了用于理解间和分子内相互作用日益突出的性能，所以典型超级原子的具有高Z元素的粘结性能，钍@的Au-14，在这里已经调查。据发现，在不同的电子职业类型的片段的，静电相互作用能，极化和显著在其分子内相互作用能量分量交换排斥能变化，从而导致在它们的主相互作用能定量或定性甚至差异。这表明，片段的结合性质与它们的电子结构，并且甚至具有用于超级原子将来调控相互作用的高Z元素，其具有用于超原子发展具有重要意义非凡参考值。

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  • 来源
    《RSC Advances》 |2020年第25期|共5页
  • 作者

    Wo Xiaochen; Gao Yang; Xie Weiyu; Wang Zhigang;

  • 作者单位

    Jilin Univ Inst Atom &

    Mol Phys Changchun 130012 Peoples R China;

    Jilin Univ Inst Atom &

    Mol Phys Changchun 130012 Peoples R China;

    Jilin Univ Inst Atom &

    Mol Phys Changchun 130012 Peoples R China;

    Jilin Univ Inst Atom &

    Mol Phys Changchun 130012 Peoples R China;

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  • 正文语种 eng
  • 中图分类 化学;
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