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DFT Study of Alkali Metal Atom Adsorption on Defect-Free MgO（001）Surface 被引量：1

密度泛函理论研究碱金属原子在完美氧化镁（001）表面的吸附
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摘要 The adsorption of isolated alkali metal atoms （Li, Na, K, Rb, and Cs） on defect-free sur- face of MgO（001） has been systemically investigated with density functional theory using a pseudopotential plane-wave approach. The adsorption energy calculated is about -0.72 eV for the lithium on top of the surface O site and about one third of this value for the other alkali metals. The relatively strong interaction of Li with the surface O can be explained by a more covalent bonding involved, evidenced by results of both the projected density of states and the charge density difference. The bonding mechanism is discussed in detail for all alkali metals.
作者 徐闰 贡伟明 张旭 王林军 洪峰
机构地区 上海大学材料科学与工程学院 上海大学物理系
出处 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2010年第5期538-542,621,共6页 化学物理学报（英文）
关键词 Alkali metal atom ADSORPTION Density functional theory 碱金属原子 吸附 密度泛函理论
分类号 O [理学]
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参考文献26

  • 1K. Prabhakaran, D. Purdie, R. Casanova, C. A. Muryn, P. J. Hardman, P. L. Wincott, and G. Thornton, Phys. Rev. B 45, 6969 (1992).
  • 2T. Kendelewicz, P. Liu, G. E. Brown, E. J. Nelson, and P. Pianetta, Surf. Sci. 352, 451 (1996).
  • 3D. R. Alfonso, J. E. Jaffe, A. C. Hess, and M. Gutowski, Surf. Sci. 466, 111 (2000).
  • 4M. A. San Miguel, C. J. Calzado, and J. F. Sanz, J. Phy. Chem. B 105, 1794 (2001).
  • 5A. Kiejna, T. Ossowski, and E. Wachowicz, Surf. Sci. 548, 22 (2004).
  • 6M. Caragiu and S. Finberg, J. Phys: Condensed. Matter. 17, 995 (2005).
  • 7E. Finazzi, C. D. Valentin, G. Pacchioni, M. Chiesa, E. Giamello, H. J. Gao, J. C. Lian, T. Risse, and H. J. Freund, Chem. Eur. 3. 14, 4404 (2008).
  • 8M. A. Karolewski and R. G. Cavell, Surf. Sci. 271, 128 (1992).
  • 9H. H. Huang, X. Jiang, Z. Zou, W. S. Chin, G. Q. Xu, W. L. Dai, K. N. Fan, and J. F. Deng, Surf. Sci. 412/413, 555 (1998).
  • 10J. H. Lunsford, Angew Chem. Int. Ed. 34, 970 (1995).

同被引文献18

  • 1FINAZZI E,VALENTIN C,PACCHIONI G,CHIESA M,GIAMELLO E,GAO H,LIAN J,RISSE T,FREUND H J.Properties of alkali metal atoms deposited on a MgO surface:A systematic experimental and theoretical study[J].Chemistry-A European Journal,2008,14(4):4404-4414.
  • 2KAROLEWSKI M A,CAVELL R G.Coadsorption of cesium and water on MgO(100)[J].Surface Science,1992,271(1/2):128-138.
  • 3HUANG H H,JIANG X,ZOU Z,CHIN W S,XU G Q,DAI W L,FAN K N,DENG J F.Potassium adsorption and reaction with water on MgO(100)[J].Surface Science,1998,412-413(3):555-561.
  • 4YAN Y Y,CHISHOLM M F,PENNYCOOK S J,PANTELIDES S T.Structures of pure and Ca-segregated MgO (001) surfaces[J].Surface Science,1999,442(2):251-255.
  • 5SILVIA B,CRISTIANA D V,GIANFRANCO P.Alkali metal doping of MgO:Mechanisms of formation of paramagnetic surface centers[J].Journal of Physical Chemistry B,2003,107(33):8498-8506.
  • 6LIAN J C,FINAZZI E,VALENTIN C,RISSE T,GAO H J,PACCHIONI G,FREUND H J.Li atoms deposited on single crystalline MgO(001) surface.A combined experimental and theoretical study[J].Chemical Physics Letters,2008,450(4/6):308-311.
  • 7MARTINEZ U,GIORDANO L,PACCHIONI G.Tuning the work function of ultrathin oxide films on metals by adsorption of alkali atoms[J].Journal of Chemical Physics,2008,128(16),DOI:10.1063/1.2905218.
  • 8SNYDER J A,JAFFE J E,GUTOWSKI M,LIN Z,HESS A C.LDA and GGA calculations of alkali metal adsorption at the (001) surface of MgO[J].The Journal of Chemical Physics,2000,112(6):3014-3022.
  • 9ZOBEL N,BEHRENDT F.Activation energy for hydrogen abstraction from methane over Li-doped MgO:A density functional theory study[J].Journal of Chemical Physics,2006,125(7),DOI:10.1063/1.2227387.
  • 10KIM Y D,STULTZ J,WEI T,GOODMAN D W.Interaction of Ag with MgO(100)[J].Journal of Physical Chemistry B,2002,106(27):6827-6830.

引证文献1

Chinese Journal of Chemical Physics
2010年 第5期

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