InVO_x(x=1～5)团簇的结构及稳定性研究

Structures and Stability of InVO_x(x=1～5) Clusters

用密度泛函理论(DFT)的B3LYP方法研究了InVOx(x=1～5)团簇的稳定构型和稳定性。结果表明:InVOx(x=1,2)的基态为平面构型,InVOx(x=3～5)的基态为立体构型。对掺铟钒氧团簇中原子的平均结合能、能级间隙、二阶差分能量和离解能等性质的研究发现InVO3团簇最稳定,为幻数团簇。相对于VOx(x=1～5)团簇,InVO3团簇的稳定性略有提高,其余4个团簇的稳定性略有降低。同时,InVOx(x=2,3,5)团簇的化学活性较对应的VOx团簇低,而InVOx(x=1,4)团簇的化学活性较对应的VOx团簇高。立体团簇中,InVO4参与化学反应的能力最强。

The equilibrium geometry, vibrational frequency of InVOx （ x = 1 -5 ） clusters are studied using density functional theo- ry with B3LYP method. The results indicate that the geometric configurations of ground states for InVOx （x = 1,2 ） are planar and that for InVOx （ x = 3 - 5 ） are stereoscopic. The stability for the ground-state structures of InVOx （ x -- 1 - 5 ） clusters is analyzed in terms of their averaged atomic binding energy （ Eh ）, second-order differential energy （ A2E）, the energy gaps （ Eg ） between the HOMO and LUMO levels, and the dissociated energy （ Ed ）. The results show that InVO3 cluster is the magic number cluster for this cluster series. Compared with the stability of VOx （x = 1 - 5） clusters, the stability of InVO3 cluster is enhanced and that of InVOx （x = 1, 2, 4, 5 ） cluster is debased slightly. InVOx （x = 2, 3, 5） shows lower chemical activity than VOx （x = 2, 3, 5 ） and InVOx （x = 1, 4） shows higher chemical activity than VOx （x = 1,4）. In stero geometric configurations, the chemical reactivity of InVO4 cluster is the strongest among them.