钇团簇吸附氢分子的理论研究

运用密度泛函理论，研究了H2分子在Yn (n=1-12)团簇表面的吸附。结果表明：一般情况下，两个H原子倾向于对称地吸附于三个Y原子的面位中央，H-H键断裂，为典型的解离性吸附。多数情况下，H2吸附并未使主团簇基态结构发生明显改变。YnH2体系表现出了较大的的吸附能，且吸附能值随尺寸增加而增大。分裂能和能量二阶差分均随尺寸变化表现出了奇偶振荡效应。Y6H2不仅稳定性最好，而且具有很好的吸附强度，吸附能为3.012eV。

Theoretical study of H2 adsorbed on Yn (n=1-12) clusters

Density functional theory (DFT) has been used to study the adsorption of H2 on Yn (n=1-12) clusters. The results show that two hydrogen atoms tend to be absorbed on the center of the face of three Y atoms symmetrically, which is actually the typically dissociative adsorption due to the fracture of H-H bond. In most cases, the basic framework of the host Yn clusters can not be changed by the adsorption of H2. The YnH2 clusters exhibit larger adsorption energy, which also increases continuously as the enlargement of the cluster size. Both dissociation energy and second-order energy differences exhibits the odd-even oscillation simultaneously. Y6H2 has not only the highest stability, but also the larger adsorption energy (3.012eV).