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Endo/On-Cage Boron Doping for Stabilization and Strong Magnetic Coupling in Metallofullerenes Gd2@C80 and Gd3@C80
1Key Laboratory of Advanced Light Conversion Materials and Biophotonics, School of Chemistry and Life Resources, Renmin University of China, Beijing 100872, PR China.
Inorganic Chemistry
|June 12, 2026
Summary
Boron doping stabilizes unstable gadolinium metallofullerenes (Gd2@C80, Gd3@C80). This strategy enhances magnetic properties and introduces novel bonding, enabling advanced molecular magnetic materials.
Area of Science:
- Computational Chemistry
- Materials Science
- Nanotechnology
Background:
- Endohedral metallofullerenes like Gd2@C80 and Gd3@C80 are redox-active and promising for molecular magnetism.
- Their neutral forms exhibit intrinsic instability, hindering practical applications.
- Boron doping is explored as a method to enhance stability and magnetic characteristics.
Purpose of the Study:
- To investigate the impact of endohedral and on-cage boron doping on Gd2@C80 and Gd3@C80 stability.
- To explore how boron doping modifies magnetic properties and electronic structures.
- To assess the potential for creating novel molecular magnetic materials.
Main Methods:
- Systematic theoretical investigations using density functional theory (DFT).
- Broken-symmetry DFT (BS-DFT) calculations to determine magnetic coupling constants.
- Analysis of electronic structures, oxidation states, and bonding characteristics.
Main Results:
- Endohedral boron doping in Gd2@C80 results in a B(I) species with a monovalent borylene-like electronic structure.
- A significant magnetic coupling constant (J = 191 cm-1) was calculated for Gd2B@C80.
- On-cage boron doping in Gd3@C80 enhances stability, doubles the HOMO-LUMO gap, and induces magnetic coupling (J = 146 cm-1 in Gd3@C78B2).
- A rare 3-center-1-electron (3c-1e) bond was observed in Gd3@C78B2.
Conclusions:
- Endohedral and on-cage boron doping effectively stabilize redox-active Gd-based metallofullerenes.
- Boron doping is a viable strategy for engineering strong magnetic coupling in these systems.
- The discovery of the 3c-1e bond in trimetallofullerenes offers new avenues for designing high-performance molecular magnetic materials.
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