Acta Phys. -Chim. Sin. ›› 2009, Vol. 25 ›› Issue (03): 567-574.doi: 10.3866/PKU.WHXB20090328

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Total Energy Calculations on the Geometry Structure of Pt/Cu(001)-p(2×2)-O Surface

 ZHAO Xin-Xin, TAO Xiang-Ming, MI Yi-Ming, TAN Ming-Qiu   

  1. Shanghai University of Engineering Science, Shanghai 201620, P. R. China; Department of Physics, Zhejiang University, Hangzhou 310027, P. R. China
  • Received:2008-10-04 Revised:2008-11-24 Published:2009-03-02
  • Contact: ZHAO Xin-Xin


Density functional theory was used to determine the geometric structure and adsorption properties of Pt/Cu(001)-p(2×2)-O surface using ultra-soft pseudo-potential (USPP) methods. The calculation results indicated the Pt/Cu(001)-p(2×2)-O surface in favor of no reconstruction adsorbent model with oxygen atoms adsorbed on hollow sites above platinum atoms of the second layer. The adsorption energy of an oxygen atom is about 2.303 eV with respect to the oxygen molecule. The surface work function for this adsorbate-adsorbent system is estimated to be 5.355 eV. Bond lengths of Cu—O and Pt—O were calculated to be 0.202 and 0.298 nm, respectively. The adsorption height (ZCu—O) of oxygen atoms is about 0.092 nm. Surface electronic structures show that the cohesive effect between adsorbates and adsorbent is mainly due to the hybridization between metal d and oxygen 2p orbitals. The localized surface state is mainly generated at -2.7 eV below the Fermi energy EF.

Key words: Density functional theory, Pt/Cu(001)-p(2×2)-O, Adsorption energy, Work function, Density of state


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