First-Principle Studies on Adsorption of Cu+ and Hydrated Cu+ Cations on Clean Si(111) Surface

Chemical Research in Chinese Universities ›› 2010, Vol. 26 ›› Issue (3): 472-478.

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First-Principle Studies on Adsorption of Cu⁺ and Hydrated Cu⁺ Cations on Clean Si(111) Surface

CHENG Feng-ming^1,2, SHENG Yong-li^1,3, LI Meng-hua¹, LIU Yong-jun^1*, YU Zhang-yu¹ and LIU Cheng-bu^1*

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

Received:2009-06-08 Revised:2009-09-14 Online:2010-05-25 Published:2010-07-27
Contact: LIU Yong-jun. E-mail: yongjunliu_1@sdu.edu.cn; LIU Cheng-bu. E-mail: cbliu@sdu.edu.cn
Supported by:
Supported by the National Natural Science Foundation of China(No.20633060).

Abstract

Abstract:

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.

Key words: Silicon surface; Copper; Ion-solid interaction; Adsorption; Density functional calculation

CHENG Feng-ming, SHENG Yong-li, LI Meng-hua, LIU Yong-jun*, YU Zhang-yu, .... First-Principle Studies on Adsorption of Cu⁺ and Hydrated Cu⁺ Cations on Clean Si(111) Surface[J]. Chemical Research in Chinese Universities, 2010, 26(3): 472-478.

References

[1] Daugy E., Mathiez P., Salvan F., et al., Surf. Sci., 1985, 154, 267
[2] Kemmann H., Müller F., Neddermeyer H., Surf. Sci., 1987, 192, 11
[3] Vaz C. A. F., Steinmuller S. J., Moutafis C., et al., Surf. Sci., 2007, 601, 1377
[4] Reitzle A., Renner F. U., Lee T. L., et al., Surf. Sci., 2005, 576, 19
[5] Mutombo P., Cháb V., Surf. Sci., 2003, 532―535, 645
[6] Zhang Y. P., Yang L., Lai Y. H., et al., Surf. Sci., 2003, 531, L378
[7] Savchenkov A., Shukrinov P., Mutombo P., et al., Surf. Sci., 2002, 507―510, 889
[8] Shukrinov P., Savchenkov A., Mutombo P., et al., Surf. Sci., 2002, 506, 223
[9] Yasue T., Koshikawa T., Jalochowski M., Bauer E., Surf. Sci., 2001, 480, 118
[10] Koshikawa T., Yasue T., Tanaka H., et al., Surf. Sci., 1995, 331―333, 506
[11] Yasue T., Koshikawa T., Tanaka H., et al., Surf. Sci., 1993, 287, 1025
[12] Tosch S., Neddermeyer H., Surf. Sci., 1989, 211/212, 133
[13] Karttunen A. J., Rowley R. L., Pakkanen T. A., J. Phys. Chem. B, 2005, 109, 23983
[14] Karttunen A. J., Pakkanen T. A., J. Phys. Chem. B, 2006, 110, 14379
[15] Liu Y. J., Liu Y., Wang H. L., Surf. Sci., 2007, 601, 1265
[16] Liu Y. J., Wang Z. G., Suo Y. R., J. Phys. Chem. C, 2007, 111, 3427
[17] Frisch M. J., Trucks G. W., Schlegel H. B., et al., Gaussian 03, Revision B.03, Gaussian Inc., Pittsburgh PA, 2003
[18] Becke A. D., J. Chem. Phys., 1993, 98, 5648
[19] Lee C., Yang W., Parr R. G., Phys. Rev. B 1989, 37, 785
[20] Burda J. V., Pavelka M., ?imánek M., J. Mol. Struct.(Theochem.), 2004, 683, 183
[21] Qin W., Li X., Meng X. L., et al., Chem. J. Chinese Universities, 2009, 30(1), 164
[22] Xue Y. B., Tang Z. A., Chem. J. Chinese Universities, 2009, 30(3), 583
[23] Moller C., Plesset M. S., Phys. Rev., 1934, 46, 618
[24] Hay P. J., Wadt W. R., J. Chem. Phys., 1985, 82, 270
[25] Foresman J. B., Frisch A. E., Exploring Chemistry with Electronic Structure Methods, 2nd Ed., Gaussian Inc., Pittsburgh PA, 1995
[26] Miyoshi E., Mori H., Tanaka S., et al., Surf. Sci., 2002, 514, 383
[27] Liu Y. J., Li M. H., Suo Y. R., Surf. Sci., 2006, 600, 5117
[28] Delley B., J. Chem. Phys., 1990, 92, 508
[29] Delley B., J. Phys. Chem., 1996, 100, 6107
[30] Delley B., J. Chem. Phys., 2000, 113, 7756
[31] Lee H. M., Min S. K., Lee E. C., et al., J. Chem. Phys., 2005, 122, 064314

First-Principle Studies on Adsorption of Cu⁺ and Hydrated Cu⁺ Cations on Clean Si(111) Surface

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