To study the adsorption behavior of Cu^＋ in aqueous solution on semiconductor surface, the interactions of Cu^＋ and hydrated Cu^＋ cations with the clean Si（111） surface were investigated via hybrid density functi...To study the adsorption behavior of Cu^＋ in aqueous solution on semiconductor surface, the interactions of Cu^＋ and hydrated Cu^＋ cations with the clean Si（111） surface were investigated via hybrid density functional theory（B3LYP） and Moller-Plesset second-order perturbation（MP2） method. The clean Si（111） surface was described with cluster models（Si14H17, Si16H20 and Si22H21） and a four-silicon layer slab under periodic boundary conditions. Calculation results indicate that the bonding nature of adsorption of Cu^＋ on Si surface can be viewed as partial covalent as well as ionic bonding. The binding energies between hydrated Cu^＋ cations and Si（111） surface are large, suggesting a strong interaction between them. The coordination number of Cu^＋（H2O）n on Si（111） surface was found to be 4. As the number of water molecules is larger than 5, water molecules form a hydrogen bond network. In aqueous solution, Cu^＋ cations will safely attach to the clean Si（111） surface.展开更多
基金Supported by the National Natural Science Foundation of China(No.20633060)
文摘To study the adsorption behavior of Cu^＋ in aqueous solution on semiconductor surface, the interactions of Cu^＋ and hydrated Cu^＋ cations with the clean Si（111） surface were investigated via hybrid density functional theory（B3LYP） and Moller-Plesset second-order perturbation（MP2） method. The clean Si（111） surface was described with cluster models（Si14H17, Si16H20 and Si22H21） and a four-silicon layer slab under periodic boundary conditions. Calculation results indicate that the bonding nature of adsorption of Cu^＋ on Si surface can be viewed as partial covalent as well as ionic bonding. The binding energies between hydrated Cu^＋ cations and Si（111） surface are large, suggesting a strong interaction between them. The coordination number of Cu^＋（H2O）n on Si（111） surface was found to be 4. As the number of water molecules is larger than 5, water molecules form a hydrogen bond network. In aqueous solution, Cu^＋ cations will safely attach to the clean Si（111） surface.
