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采用密度泛函理论中的B3LYP方法在LANL2DZ基组水平上对H_2与W_n(n=1-6)团簇的相互作用进行了计算研究。结果表明,W_nH_2体系的最低能量结构是H2分子的解离性吸附,基本是在W_n团簇最低能量结构的基础上吸附H原子生长而成,说明吸附H原子未改变W_n(n=1-6)团簇的结构和形状;W_nH_2团簇的稳定性比W_n团簇要好;NBO分析表明,W原子比H原子对电荷调节能力稍强,较易与其他原子作用形成新的混合团簇。
The interaction between H_2 and W_n (n = 1-6) clusters at the LANL2DZ basis set was studied by B3LYP method in density functional theory. The results show that the lowest energy structure of W_nH_2 system is the dissociative adsorption of H2 molecule, which is mainly based on the adsorption of H atom on the basis of the lowest energy structure of W_n cluster, indicating that the adsorbed H atom does not change W_n (n = 1-6 ) Clusters. The stability of W_nH_2 clusters is better than that of W_n clusters. The NBO analysis shows that W atoms have stronger charge regulation than H atoms and are easier to form new mixed clusters with other atoms.