Density Functional Theory Study on Ag Adsorption on MgF2(010) Surface

doi:10.3969/j.issn.0251-0790.2012.03.026

Abstract

Abstract:

Geometric and electronic structures of MgF₂(010) surface were calculated by the ultra-soft pseudo-potential plane wave method based on density functional theory(DFT). Furthermore, the adsorption of Ag on the surface was discussed. The results show that compared with MgF₂ bulk, the band gap of MgF₂(010) surface is narrowed by about 0.9 eV, the energy state is split and there appear surface states, which is due to the dangling bonds of atom F of the first layer. Also, it is found that the density of state(DOS) of the top layer F is higher than that of the bulk, which indicates that the surface is active and it is easy to interact with outside. Calculations of Ag adsorption on the MgF₂(010) surface show that the 4-fold hollow is energetically favorable and the adsorption is chemical. The analysis on the adsorption mechanism reveals that the electronic transfer mainly occurs between 4p of Ag and 2p and 3s of Mg.The discussion about optical property shows that the absorption in the visual band has a significant increase, which will definitely influence the optical properties of Ag/MgF₂ multilayer.

Key words: Surface adsorption, Density functional theory(DFT), Electronic structure, Optical property

CLC Number:

O641

TrendMD:

WANG Li-Ping, HAN Pei-De, HAO Yu-Ying, ZHANG Zhu-Xia, XU Bing-She. Density Functional Theory Study on Ag Adsorption on MgF₂(010) Surface[J]. Chem. J. Chinese Universities, 2012, 33(03): 569.

References

[1] Chester D., Bermel P., Joannopoulos J. D., Soljacic M., Celanovic I.. Opt Express[J], 2011, 19: A245-A247
[2] Souza J. C. M., Nascimento R. M., Martinelli A. E.. Surf. Coat. Technol.[J], 2010, 205: 787-792
[3] Nogi K.. Scripta Materialia[J], 2010, 62: 945-948
[4] Xie H. Y., Leunga P. T., Tsai D. P.. Solid State Communications[J], 2009, 149: 625-629
[5] Mattiucci N., Aguanno G. D., Bloemer M. J.. Opt. Express[J], 2010, 18: 23698-23710
[6] Ergin T., Benkert T., Giessen H., Lippitz M.. Phys. Rev. B[J], 2009, 79: 245134-245139
[7] Fang N., Lee H., Sun C., Zhang X.. Science[J], 2005, 308: 534-537
[8] Valentine J., Zhang S., Zentgraf T., Erick U. A., Genov D. A., Bartal G., Zhang X.. Nature[J], 2008, 455: 376-379
[9] James T. D., Scullion M. G., Ashok A. P., Di Falco C. D., Dholakia K., Krauss T. F.. Microfluidics and Nanofluidics[J], 2011, 11: 529-536
[10] Kim H., Lee S. N., Park Y., Kim K. K., Kwak J. S., Seong T. Y.. Journal of Applied Physics[J], 2008, 104: 053111-1-053111-4
[11] Nishikawa M., Kita E., Yanagihara H., Erata T., Tasaki A.. Journal of Magnetism and Magnetic Materials[J], 2002, 238: 91-100
[12] CAO Chun-Bin(曹春斌), CAI Qi(蔡琪), JIANG Xi-Shun(江锡顺), SONG Xue-Ping(宋学萍), SUN Zhao-Qi(孙兆奇). Acta Phys. Sinica(物理学报)[J], 2006, 55: 3147-3151
[13] Liu G. H., Zhou M., Hu G. H., Liu X. F., Jin Y. X., He H. B., Fan Z. X.. Applied Surface Science[J], 2010, 256: 4206-4210
[14] Maria W., Michal Z., Mariusz P.. J. Fluorine Chemistry[J], 2003, 120: 1-4
[15] Vassilyeva A. F., Eglitis R. I., Kotomin E. A., Dauletbekova A. K.. Physica B[J], 2010, 405: 2125 -2127
[16] ZHANG Li-Li(张莉莉), HAN Pei-De(韩培德), ZHANG Cai-Li(张彩丽), DONG Ming-Hui(董明慧), YANG Yan-Qing(杨艳青), GU Xiang-Yang(古向阳). Acta Phys. Chim. Sinica(物理化学学报)[J], 2011, 27: 1-9
[17] Lin W. C., Chen C. N., Tseng T. T., Wei M. H., Hsieh J. H., Tseng W. J.. Journal of the European Ceramic Society[J], 2010, 30: 2849-2857
[18] Duan L., Yu X. C., Ni L., Wang Z.. Applied Surface Science[J], 2011, 257: 3463-3467
[19] Thakur P., Satyawati S. J., Patil K. R.. Applied Surface Science[J], 2010, 257: 1390-1394
[20] Mazheika A. S., Matulis V. E., Ivashkevich O. A.. J. Mole. Struct.(Theochem.)[J], 2010, 942: 47-54
[21] Yang Z., Xiong S. J.. Surface Science[J], 2011, 605: 40-45
[22] Ma Y. D., Dai Y., Wei W., Liu X. H., Huang B. B.. Journal of Solid State Chemistry[J], 2011, 184: 747-752
[23] Becke A. D.. J. Chem. Phys.[J], 1988, 88: 2547-2553
[24] Valat G. V., Vidal J. P., Zeyen C. M., Suonio A. K.. Acta Crystallogr B[J], 1979, 35: 1584-1590
[25] Perdew J. P., Burke K., Ernzerhof M.. Phys. Rev. Lett.[J], 1996, 77: 3865-3868
[26] ZHANG Ji-Hua(张计划), DING Jian-Wen(丁建文), LU Zhang-Hui(卢章辉). Acta Phys. Sinica(物理学报)[J], 2009, 58: 1901-1907
[27] ZHANG Ri-Guang(章日光), ZHENG Hua-Yan(郑华艳), WANG Bao-Jun(王宝俊), LI Zhong(李忠). Chem. J. Chinese Universities(高等学校化学学报)[J], 2010, 31(6): 1246-1251
[28] Atkins P. W.. Physical Chemistry, 7th Ed.[M], Oxford: Oxford University Press, 2002

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Density Functional Theory Study on Ag Adsorption on MgF₂(010) Surface

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