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Dual-Scandium-Capped Boron Cage: Structural and Electronic Properties of B10Sc2
Shu-Juan Gao1,2, Chong Hu3, Feng Li1
1Department of Chemical and Materials Engineering, Lyuliang University, Lishi, Shanxi 033001, China.
ACS Omega
|July 10, 2026
Summary
Scandium doping transforms planar boron clusters into novel 3D structures. The B10Sc2 cluster exhibits dual aromaticity, stabilized by scandium
Area of Science:
- Computational Chemistry
- Materials Science
- Inorganic Chemistry
Background:
- Boron clusters typically form planar structures due to electron deficiency.
- Transition metal doping can alter boron cluster geometries and stability.
Purpose of the Study:
- Investigate the structure, electronic properties, and bonding of the B10Sc2 cluster.
- Explore the role of scandium in stabilizing 3D boron architectures.
Main Methods:
- Comprehensive computational investigation.
- Density Functional Theory (DFT) calculations.
- Chemical bonding analysis.
Main Results:
- The global minimum structure of B10Sc2 is an elongated cage with scandium atoms at each end.
- Dual aromaticity (10π/6σ) stabilizes the B10Sc2 cage.
- Scandium d orbitals contribute to the delocalized π system.
Conclusions:
- Scandium doping stabilizes unprecedented 3D boron cage structures.
- Dual aromaticity is key to the stability of B10Sc2.
- Provides insights into transition-metal-doped boron cluster bonding.
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