Pd-Y微团簇的结构与性质研究

在相对论有效原子实势近似下，用密度泛函理论方法，对Pd_n(n=2,3,4)，Y_n（n=2,3,4）,Pd_nY(n=1,2,3,4)，PdY_n(n=2,3,4)，Pd₂ Y_n(n=2,3,4)团簇的各种可能的几何构型进行全优化计算,得到它们的基态结构和 光谱性质.结果表明，由于 Jahn-Teller效应， Pd₄和Y₄的基态结 构为C_s构型，P d₃和Y₃为C_2v 构型；混合微团簇Pd₃Y，Pd ₄Y，PdY₃，PdY₄ 和 Pd₂Y₄基态为C_s构型.最后计算了团簇的能级分布和最 高占据轨道与最低空轨道之间的能级间隙,分析了团簇的化学活性. 关键词： Pd-Y团簇 有效原子实势 密度泛函

Study on the structures and properties of small Pd-Y clusters

The possible geometrical and electronic structures of small Pd-Y clusters including Pd_n(n=2,3,4),Y_n(n=2,3,4), PdY_n(n=2,3,4), Pd_nY(n=1,2,3,4) and Pd_2Y_n(n=2,3,4) have been optimized by density functional theory method with a relativistic effective core potential(RECP) using Gaussian 98 code. Due to the Jahn-Teller effect, the ground states of Pd_4 and Y_4 belong to C_s, while the symmetry is C_2v for Pd_3 and Y_3. The ground states of Pd_3Y, Pd_4Y, PdY_3,PdY_4 and Pd_2Y_4belong to C_s. Finally, the energy level distribution, highest occupied molecular orbit-lowest unoccupied molecular orbit gaps and the chemical activation are investigated.