Actinide-doped boron clusters: from borophenes to borospherenes.

Area of Science:

• Computational Chemistry
• Materials Science
• Nuclear Chemistry

Background:

• Metal doping is a key strategy for stabilizing boron clusters, analogous to graphene and fullerenes.
• Previous research has explored various dopants, but actinide encapsulation in boron cages remains underexplored.

Purpose of the Study:

• To investigate the structural, electronic, and stability properties of actinide metal-doped boron clusters (An@B36).
• To explore the potential of actinide encapsulation for creating stable fullerene-like boron cages.

Main Methods:

• Extensive first-principles calculations were employed to study actinide-doped boron clusters (An = Pa, Np, Pu, Am, Cm, Bk, Cf).
• Analyses included structural characterization, symmetry determination (C2h and Ci), bonding property evaluations (bond order, MO, QTAIM), and thermodynamic/dynamic stability assessments.

Main Results:

• Doping with actinides transforms the planar B36 cluster into endohedral borospherenes (An@B36).
• Clusters with lighter actinides (Pa, Np, Pu) exhibit C2h symmetry, while heavier actinides (Am, Cm, Bk, Cf) show reduced Ci symmetry.
• Stronger actinide-boron covalency in C2h structures correlates with higher thermodynamic and dynamic stability compared to Ci structures.

Conclusions:

• Actinide encapsulation effectively stabilizes boron cages, forming robust An@B36 endohedral borospherenes.
• The stability is directly linked to the strength of the actinide-boron covalent bonds.
• This study provides a foundation for designing novel, stable borospherene structures through actinide doping.