团簇Ti3B2结构稳定性、成键及电子性质

摘要

为了解Ti-B体系的性质，采用密度泛函理论中B3LYP的方法对团簇Ti3B2的单、三重态进行全参数优化计算和相关频率的计算验证，得出8种稳定构型。对这些稳定构型的结构、成键情况以及电子性质进行分析。其中构型1（3）的稳定性是所有优化构型中最好的，构型2（3）和3（3）互为对映异构体；Ti-B键对团簇Ti3B2的稳定性起重要作用；团簇Ti3B2中所有构型的电子都是由Ti原子流向B原子。%In order to understand the properties of Ti-B system,the existed clusters of Ti3B2 are optimized and analyzed in single and triplet states by using density functional theory at B3LYP level,and eight stable config-urations are obtained.The stable configuration of structure,bond and charge are analyzed and discussed in de-tail.The configuration 1(3) is the most stable one among all the optimized configurations,and configurations 2(3) and 3(3) are enantiomers. Ti-B bond plays an important role in the stability of clusters Ti3B2;All the electrons in cluster Ti3B2 are from Ti atoms to B atoms.