采用密度泛函理论(Density Functional Theory,DFT)中的B3LYP杂化密度泛函,在LANL2DZ赝势基组水平上对Os0n,±(n=2~5)团簇的几何构型、振动频率和稳定性进行了理论研究.结果表明,Os0n,±(n=2~5)团簇的稳定构型中三聚物是三角形结构,四聚物以正方形最为稳定,五聚物存在两个竞争的基态构型,Os5团簇的结合能最大,热力学稳定性最好. Using B3LYP hybrid density functional theory in Density Functional Theory (DFT), the geometric configurations of Os0n, ± (n = 2 ~ 5) clusters at the level of the pseudopotential group LANL2DZ and their vibrational frequencies The results show that the ternary structure in the stable configuration of Os0n, ± (n = 2 ~ 5) clusters is a triangular structure, the tetrapolymer is the most stable in the square, and the pentamer has two competing In the ground state configuration, Os5 cluster has the largest binding energy and the best thermodynamic stability.