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Acta Physico-Chimica Sinica  2009, Vol. 25 Issue (11): 2305-2311    DOI: 10.3866/PKU.WHXB20091019
Article     
Geometric Structures and Electronic States of Ni(110)-p2mg(2×1)-CO Surface
ZHAO Xin-Xin, TAO Xiang-Ming, MI Yi-Ming, CHEN Shu, TAN Ming-Qiu
School of Fundamental Studies, Shanghai University of Engineering Science, Shanghai 201620, P. R. China|Department of Physics, Zhejiang University, Hangzhou 310027, P. R. China
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Abstract  

First-principles calculations were performed to determine the geometric structure and electronic states of Ni(110)-p2mg(2×1)-CO surface. We found that the CO molecules were adsorbed onto nearby short bridge sites. The molecular adsorption energy was calculated to be 1.753 eV. The C—O bond length was about 0.117 nm. The angle between the bond of the CO molecule and the vertical of the Ni(110) surface was 20.0°. The tilt angle of the direction linking the carbon and the center of the short bridge was 20.9°. The stretch vibration frequencies between the carbon and the oxide atoms of an adsorbed CO molecule was 1876 and 1803 cm-1. The density of states suggests that the chemical interaction between the CO molecules and Ni atoms was mainly caused by hybridization between molecular orbitals π, σ and d orbitals. Surface p2mg(2×1) reconstructionmay be attributed to the hybridization between σ molecular orbitals of CO and dxz orbitals of nickel atoms. Surface electronic states resulting from an interaction between σ molecular orbitals of CO and dxz orbitals of nickel atoms were localized below the Fermi energy (0 eV) from -10.4 to -8.8 eV and from -7.4 to -5.1 eV.



Key wordsDensity functional theory      Ni(110)-p2mg(2×1)-CO      Adsorption energy      Molecule vibration      Density of states     
Received: 22 April 2009      Published: 28 August 2009
MSC2000:  O641  
  O647  
Corresponding Authors: ZHAO Xin-Xin     E-mail: bighunter@suse.edu.cn
Cite this article:

ZHAO Xin-Xin, TAO Xiang-Ming, MI Yi-Ming, CHEN Shu, TAN Ming-Qiu. Geometric Structures and Electronic States of Ni(110)-p2mg(2×1)-CO Surface. Acta Physico-Chimica Sinica, 2009, 25(11): 2305-2311.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB20091019     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2009/V25/I11/2305

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