Theoretical Study of Boron Clusters Doped With Actinides AnB7(An=Ac, Th, Am, Cm)

Through metal doping, boron clusters can exhibit special structural features and chemical properties. Although boron clusters doped with main group metals, transition metals and lanthanide metals have been reported previously, there are relatively few studies on boron clusters doped with actinide metals. In this work, a series of actinide metal-doped boron clusters AnB7(An=Ac, Th, Am, Cm) were predicted. Density functional theoretical calculations show that the global minima are C6vAcB7, C2vThB7, C2vAmB7 and C6vCmB7, and all are half-sandwich structures. In each AnB7 species, B3-7 has six delocalized π electrons and six delocalized σ electrons, all of which are double aromatic clusters. The analysis of bonding properties shows that the covalent interactions of Am-B and Cm-B bonds are stronger than those of Ac-B and Th-B bonds. In addition, these boron clusters are very stable, and AmB7 and CmB7 are more stable. Covalent interaction is an important factor affecting the stability of AnB7. This work enriches the