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The Synthesis of [Sn10SiSiMe334]2- Using a Metastable SnI Halide Solution Synthesized via a Co-condensation Technique
Published on: November 28, 2016
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Actinide endohedral inter-metalloid clusters of the group 15 elements
Nai-Xin Zhang1,2, Cong-Zhi Wang1, Jian-Hui Lan1
1Laboratory of Nuclear Energy Chemistry, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, China. shiwq@ihep.ac.cn.
Physical Chemistry Chemical Physics : PCCP
|September 20, 2024
Summary
We explored actinide endohedral inter-metalloid clusters, specifically [An@Bi12]4- and [An@Sb12]4-. DFT calculations reveal stable covalent bonding, suggesting experimental accessibility for these novel Zintl clusters.
Area of Science:
- Inorganic Chemistry
- Materials Science
- Computational Chemistry
Background:
- Zintl chemistry focuses on inter-metalloid clusters with unique electronic properties.
- Actinide elements offer novel possibilities for cluster chemistry.
Purpose of the Study:
- Investigate actinide endohedral inter-metalloid clusters [An@Bi12]4- and [An@Sb12]4- (An = Th-U).
- Determine structural, bonding, and stability characteristics using computational methods.
Main Methods:
- Density Functional Theory (DFT) calculations.
- Analysis of bond order, molecular orbitals (MO), and Quantum Theory of Atoms in Molecules (QTAIM).
Main Results:
- Identified specific symmetries (Cs and C1) for different cluster compositions.
- Confirmed covalent An-Bi/An-Sb bonding within the clusters.
- Demonstrated high stability and potential experimental accessibility.
Conclusions:
- Actinide inter-metalloid clusters exhibit robust covalent bonding.
- [An@Sb12]4- clusters show stronger interactions than [An@Bi12]4- due to electrostatic effects.
- Bonding strength increases from Th to U, driven by covalent interactions, paving the way for new cluster designs.
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