【摘要】 采用密度泛函广义梯度近似(GGA)的PW91方法和全电子基组DNP对硅沸石单元晶胞分子簇进行几何结构优化。通过键长、电子结构参数和Fukui指数计算,了解团簇Al取代前后的变化。通过键能、吸附能、偶极距等考察H2O分子与团簇模型上的相互作用。结果表明:团簇分子在Al取代之后,给电子能力变弱。与H2O作用后,结合能减小,稳定性变弱;Si/Al-O平均键长增长,Al离子增加了团簇分子的极化作用。更多还原

【Abstract】 The geometric structures and electronic property of the clusters silicious zeolite clusters have been investigated by using( GGA) PW91/DNP based on density functional theory( DFT). The bond length,electronic structure parameters and Fukui indices were calculated. It’s known that clusters’ structure was changed because of Al Substitution of Si. It was researched on their interaction between H2 O molecule and silicious zeolite clusters by bond length,adsorption energies and Dipole moment. The results show that it’s difficult clusters molecule’s electron was lost after Al substituted for Si. Binding energy were lower,the values of polarization of clusters were improved after H2 O molecule was adsorbed.更多还原