LaC_4团簇的理论研究

Theoretical study on LaC_4 cluster

应用量子化学从头算方法研究了LaC4团簇 .结果表明 ,在所提出的构型中 ,稀土位于碳环上最稳定 .计算得到该团簇的绝热电子亲和势为 81 0 5kJ/mol,离化能为 62 8 88kJ/mol.该结果解决了实验中无法测定的问题 ,同时为合成实验提供了一定的理论指导 .

LaC 4 cluster have been studied using ab initio method. The results indicated that for cation, anion and neutral clusters, the ring isomer which means La is located on the carbon ring is the most stable. The calculated adiabatic electron affinity and ionization potential were 81.05 kJ/mol and 628.88 kJ/mol respectively.