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Ca@Pb12: A Viable All-Main-Group-Metal Endofullerene That Imitates the Transition Metals
Bin Huo1, Xiao-Ling Guan1, Caixia Yuan1
1Key Laboratory of Materials for Energy Conversion and Storage of Shanxi Province, Key Laboratory of Chemical Biology and Molecular Engineering of Ministry of Education, Institute of Molecular Science, Shanxi University, Taiyuan 030006, People's Republic of China.
Inorganic Chemistry
|February 7, 2025
Summary
We report the first all-main-group-metal endofullerene, Ca@Pb12. This stable cluster shows a transition-metal-like bonding behavior for the encapsulated calcium atom.
Area of Science:
- * Computational chemistry and materials science.
- * Main group element chemistry and cluster physics.
Background:
- * Endohedral fullerenes, typically containing transition metals, have unique electronic and structural properties.
- * The synthesis and characterization of all-main-group-metal endofullerenes remain a significant challenge.
Purpose of the Study:
- * To report the computational discovery of a novel all-main-group-metal endofullerene, Ca@Pb12.
- * To investigate the structural, electronic, and bonding characteristics of this unique cluster.
- * To demonstrate transition-metal-like bonding behavior in an alkaline earth metal guest within a main group cage.
Main Methods:
- * Density Functional Theory (DFT) calculations were employed to model the Ca@Pb12 cluster.
- * Analysis of electronic structure, bonding, and stability was performed.
- * Orbital interaction energies and steric repulsion effects were quantified.
Main Results:
- * The Ca@Pb12 cluster exhibits a highly symmetric icosahedral (Ih) structure, analogous to Platonic solids.
- * The encapsulated calcium (Ca) atom displays 18-electron valence shell structure and forms five strong dative bonds with the Pb12 cage.
- * Calculations confirm thermodynamic stability, dynamic rigidity up to 1300 K, and electronic robustness (large HOMO-LUMO gap, high VDE).
Conclusions:
- * Ca@Pb12 represents the first viable all-main-group-metal endofullerene.
- * The endohedral environment induces transition-metal-like bonding characteristics in the alkaline earth metal guest.
- * This discovery opens new avenues for designing novel main group inorganic clusters with unique properties.
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