The Studies on Structure and Stability of CaB Clusters.

Calcium-boron systems have excellent properties of hardness, strength, and chemical stability, and we studied a series of CaB clusters to investigate their structures and relative stability. The results showed the most stable structures of CaB clusters are not planar. The B atoms tend to get together and form the planar ring to stabilize the structure, and the Ca atoms are coordinated to the periphery of the formations. The average binding energy (), fragmentation energy (), second-order energy difference (Δ₂), adiabatic detachment energy (ADE), and adiabatic electron affinity (AEA) of the CaB clusters were calculated to investigate the relative stability and the ability of removing or obtaining an electron. As shown by the results, and Δ₂ values had obvious odd-even alteration as n increased, which indicated that the formations CaB₄, CaB₆, and CaB₈ were more stable. The ADE values for CaB clusters with even values of n were higher than those with odd values of n, which indicated CaB clusters with even values of n had difficultly removing an electron. The AEA values of CaB₃ and CaB₇ were larger than the others, which meant CaB₃ and CaB₇ easily obtained an electron. These results provide a useful reference for understanding the formation mechanism and stability of the alkaline earth metal boride as well as guidance for synthesizing the CaB clusters.