中文摘要：

利用密度泛函理论（DFT），在B3LYP/Lan12dz 赝势基组水平下对团簇Sc3B2的二、四重态进行全参数优化计算和相关频率的计算验证，得出7 种稳定构型。对这些稳定构型的能量、结构、成键情况和电荷进行分析，结果表明：团簇Sc3B2的优化构型以三角双锥型、戴帽三角锥型和四角锥型为主，仅一个平面五边形；所有优化构型中构型1（2）的稳定性最好，二重态的稳定性均高于四重态的稳定性，多重度对结构稳定性影响较大；Sc-B键对团簇Sc3B2的稳定性起重要作用；金属原子Sc 是团簇Sc3B2前线轨道的主要贡献者，是潜在的活性位点。

英文摘要：

In order to provide valuable reference for further research Sc-B binary system, the existed clusters of Sc3B2 are optimized and analyzed in duplicate and quadruple states by using density functional theory (DFT) at B3LYP/Lan12dz level, and seven stable configurations are obtained. The stable configuration of energy,structure, bond and charge are analyzed. Results show that the cluster Sc3B2 can exist stably in configuration of trigonal bipyramid, mono capped trigonal pyramidal and quadrangular pyramid, only one plane pentagonal.The best stability structure is 1(2) in all optimized geometries configurations , and the duplicate states are much stable than quadruple states. The structural stability is greatly affected by multiplicity. Sc-B bonds take the most contributions to the stability of cluster Sc3B2. The metal atom Sc is a major contributor to the frontier orbital of cluster Sc3B2 and the potential active site of catalyst.