Acta Phys. -Chim. Sin. ›› 2005, Vol. 21 ›› Issue (10): 1086-1090.doi: 10.3866/PKU.WHXB20051005

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The Atomic Structure and Electronic States of Oxygen- adsorbed on Cu(110)c(2×1) Surface

CHEN Wen-bin; TAO Xiang-ming; ZHAO Xin-xin; CAI Jian-qiu; TAN Ming-qiu   

  1. Department of Physics, Zhejiang University, Hangzhou 310027
  • Received:2005-03-15 Revised:2005-04-08 Published:2005-10-15
  • Contact: TAN Ming-qiu E-mail:mqtan@zju.edu.cn

Abstract: The surface atomic geometry, structural relaxations, and electronic states of clean Cu(110) surface and oxygen-adsorbed Cu(110) c(2×1) surface have been studied by using ab initio total energy calculations. The density functional calculations have been carried out for three possible adsorbed positions of oxygen and the most favorable one has been determined by total energy comparison. It reveals that the added-row reconstruction is the most stable one with maximum adsorption energy in Cu(110) c(2×1) surface and the adsorbed oxygen atom is beyond the outmost surface Cu layer slightly. The adsorbates lie approximately 0.016 nm above the outermost Cu layer and the hybridized band derived from Cu 3d-O 2p hybridization locates in the range of -5.5~-6.0 eV below Fermi energy. The adsorption energy of oxygen in this configuration is determined to be -1.94 eV with respect to oxygen molecule. The work functions of clean Cu(110) and oxygen-adsorbed Cu(110) c(2×1) surface are calculated to be 4.51 eV and 4.68 eV, respectively. The surface electronic structures show that the cohesive effect between adsorbates and the substrate Cu atoms is essentially due to the Cu 3d- O 2p interaction.

Key words: Cu(110), Oxygen adsorption, Added-row reconstruction, Structural relaxation