高等学校化学研究 ›› 2010, Vol. 26 ›› Issue (3): 472-478.
First-Principle Studies on Adsorption of Cu+ and Hydrated Cu+ Cations on Clean Si(111) Surface
CHENG Feng-ming1,2, SHENG Yong-li1,3, LI Meng-hua1, LIU Yong-jun1*, YU Zhang-yu1 and LIU Cheng-bu1*
- 1. School of Chemistry and Chemical Engineering,
2. School of Environmental Science and Engineering, Shandong University, Jinan 250100, P. R. China;
3. School of Chemistry and Chemical Engineering, University of Jinan, Jinan 250022, P. R. China
First-Principle Studies on Adsorption of Cu+ and Hydrated Cu+ Cations on Clean Si(111) Surface
CHENG Feng-ming1,2, SHENG Yong-li1,3, LI Meng-hua1, LIU Yong-jun1*, YU Zhang-yu1 and LIU Cheng-bu1*
- 1. School of Chemistry and Chemical Engineering,
2. School of Environmental Science and Engineering, Shandong University, Jinan 250100, P. R. China;
3. School of Chemistry and Chemical Engineering, University of Jinan, Jinan 250022, P. R. China
摘要：
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 MΦller-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.