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The Studies on Structure and Stability of CaBn Clusters

机译：CaBn团簇的结构和稳定性研究

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Calcium-boron systems have excellent properties of hardness, strength, and chemical stability, and we studied a series of CaBn clusters to investigate their structures and relative stability. The results showed the most stable structures of CaBn 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 (Eb), fragmentation energy (EF), second-order energy difference (Δ2E), adiabatic detachment energy (ADE), and adiabatic electron affinity (AEA) of the CaBn clusters were calculated to investigate the relative stability and the ability of removing or obtaining an electron. As shown by the results, EF and Δ2E 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 CaBn clusters with even values of n were higher than those with odd values of n, which indicated CaBn 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 CaBn clusters.
机译：钙硼系统具有优异的硬度，强度和化学稳定性，我们研究了一系列CaBn团簇以研究其结构和相对稳定性。结果表明，CaBn团簇最稳定的结构不是平面的。 B原子趋于聚集在一起并形成平面环以稳定结构，而Ca原子则配位到地层的外围。计算了CaBn团簇的平均结合能（Eb），断裂能（EF），二阶能差（Δ2E），绝热脱离能（ADE）和绝热电子亲和力（AEA），以研究相对稳定性和去除或获得电子的能力。结果表明，随着n的增加，EF和Δ2E值具有明显的奇偶变化，表明CaB4，CaB6和CaB8的形成更为稳定。具有n的偶数值的CaBn簇的ADE值高于具有n的奇数值的CaBn簇的ADE值，这表明具有n的偶数值的CaBn簇很难去除电子。 CaB3和CaB7的AEA值均大于其他值，这意味着CaB3和CaB 7 易于获得电子。这些结果为理解碱土金属硼化物的形成机理和稳定性提供了有用的参考，并为合成CaB n 团簇提供了指导。

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